4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide

C142H201N17O10S5 — CID 159289855

IUPAC4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide
SMILES[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc3c(c2)CC=C3)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc3c(c2)CC=N3)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(NS(=O)(=O)CC)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(NS(=O)(=O)c3ccccc3)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(S(C)(=O)=O)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C24H31N3O2S.C21H28N2.C20H31N3O2S.C20H27N3.3C19H28N2O2S/c1-23(2,3)24(19-25-4)13-15-27(16-14-24)18-20-9-8-10-21(17-20)26-30(28,29)22-11-6-5-7-12-22;1-20(2,3)21(16-22-4)10-12-23(13-11-21)15-17-8-9-18-6-5-7-19(18)14-17;1-6-26(24,25)22-18-9-7-8-17(14-18)15-23-12-10-20(11-13-23,16-21-5)19(2,3)4;1-19(2,3)20(15-21-4)8-11-23(12-9-20)14-16-5-6-18-17(13-16)7-10-22-18;1-18(2,3)19(15-20-4)10-12-21(13-11-19)14-16-6-8-17(9-7-16)24(5,22)23;1-18(2,3)19(15-20-4)9-11-21(12-10-19)14-16-7-6-8-17(13-16)24(5,22)23;1-18(2,3)19(15-20-4)10-12-21(13-11-19)14-16-8-6-7-9-17(16)24(5,22)23/h5-12,17,26H,13-16,18-19H2,1-3H3;5-6,8-9,14H,7,10-13,15-16H2,1-3H3;7-9,14,22H,6,10-13,15-16H2,1-4H3;5-6,10,13H,7-9,11-12,14-15H2,1-3H3;6-9H,10-15H2,1-3,5H3;6-8,13H,9-12,14-15H2,1-3,5H3;6-9H,10-15H2,1-3,5H3
InChIKeyKZYZMPNGBFYKBB-UHFFFAOYSA-N
MW2466.61 g/mol
LogP29.24
Rot. Bonds30

About 4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide

4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide (PubChem CID 159289855) has the molecular formula C142H201N17O10S5 and a molecular weight of 2466.61 g/mol. Its IUPAC name is 4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide
PubChem CID159289855
Molecular FormulaC142H201N17O10S5
Molecular Weight2466.61 g/mol
Exact Mass2464.43
IUPAC Name4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide
SMILES[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc3c(c2)CC=C3)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc3c(c2)CC=N3)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(NS(=O)(=O)CC)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(NS(=O)(=O)c3ccccc3)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(S(C)(=O)=O)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C24H31N3O2S.C21H28N2.C20H31N3O2S.C20H27N3.3C19H28N2O2S/c1-23(2,3)24(19-25-4)13-15-27(16-14-24)18-20-9-8-10-21(17-20)26-30(28,29)22-11-6-5-7-12-22;1-20(2,3)21(16-22-4)10-12-23(13-11-21)15-17-8-9-18-6-5-7-19(18)14-17;1-6-26(24,25)22-18-9-7-8-17(14-18)15-23-12-10-20(11-13-23,16-21-5)19(2,3)4;1-19(2,3)20(15-21-4)8-11-23(12-9-20)14-16-5-6-18-17(13-16)7-10-22-18;1-18(2,3)19(15-20-4)10-12-21(13-11-19)14-16-6-8-17(9-7-16)24(5,22)23;1-18(2,3)19(15-20-4)9-11-21(12-10-19)14-16-7-6-8-17(13-16)24(5,22)23;1-18(2,3)19(15-20-4)10-12-21(13-11-19)14-16-8-6-7-9-17(16)24(5,22)23/h5-12,17,26H,13-16,18-19H2,1-3H3;5-6,8-9,14H,7,10-13,15-16H2,1-3H3;7-9,14,22H,6,10-13,15-16H2,1-4H3;5-6,10,13H,7-9,11-12,14-15H2,1-3H3;6-9H,10-15H2,1-3,5H3;6-8,13H,9-12,14-15H2,1-3,5H3;6-9H,10-15H2,1-3,5H3
InChIKeyKZYZMPNGBFYKBB-UHFFFAOYSA-N
XLogP29.24
TPSA260.32 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002466.61
LogP ≤ 529.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide?
The IUPAC name of 4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide (CID 159289855) is 4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide.
What is the SMILES notation for 4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide?
The canonical SMILES for 4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide is [C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc3c(c2)CC=C3)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc3c(c2)CC=N3)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(NS(=O)(=O)CC)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(NS(=O)(=O)c3ccccc3)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(S(C)(=O)=O)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2S(C)(=O)=O)CC1.
What is the InChIKey of 4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide?
The InChIKey is KZYZMPNGBFYKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S.C21H28N2.C20H31N3O2S.C20H27N3.3C19H28N2O2S/c1-23(2,3)24(19-25-4)13-15-27(16-14-24)18-20-9-8-10-21(17-20)26-30(28,29)22-11-6-5-7-12-22;1-20(2,3)21(16-22-4)10-12-23(13-11-21)15-17-8-9-18-6-5-7-19(18)14-17;1-6-26(24,25)22-18-9-7-8-17(14-18)15-23-12-10-20(11-13-23,16-21-5)19(2,3)4;1-19(2,3)20(15-21-4)8-11-23(12-9-20)14-16-5-6-18-17(13-16)7-10-22-18;1-18(2,3)19(15-20-4)10-12-21(13-11-19)14-16-6-8-17(9-7-16)24(5,22)23;1-18(2,3)19(15-20-4)9-11-21(12-10-19)14-16-7-6-8-17(13-16)24(5,22)23;1-18(2,3)19(15-20-4)10-12-21(13-11-19)14-16-8-6-7-9-17(16)24(5,22)23/h5-12,17,26H,13-16,18-19H2,1-3H3;5-6,8-9,14H,7,10-13,15-16H2,1-3H3;7-9,14,22H,6,10-13,15-16H2,1-4H3;5-6,10,13H,7-9,11-12,14-15H2,1-3H3;6-9H,10-15H2,1-3,5H3;6-8,13H,9-12,14-15H2,1-3,5H3;6-9H,10-15H2,1-3,5H3.
What are the key properties of 4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide?
4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide has a molecular weight of 2466.61 g/mol, XLogP of 29.24, 30 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 159289855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).