tert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone

C99H119N29O5 — CID 161244179

IUPACtert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cnnn2C)CC1.Cn1nncc1C(N)C1CCN(C(=O)OC(C)(C)C)CC1.Cn1nncc1C(Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1)C1CCN(C(=O)OC(C)(C)C)CC1.Cn1nncc1C(Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1)C1CCNCC1
InChIInChI=1S/C31H36N8O2.C28H30N8O.C26H28N8.C14H25N5O2/c1-31(2,3)41-30(40)39-14-9-21(10-15-39)28(27-19-34-36-38(27)5)35-23-17-24(29-25(18-23)32-11-12-33-29)22-7-6-20-8-13-37(4)26(20)16-22;1-18(37)36-12-7-20(8-13-36)27(26-17-31-33-35(26)3)32-22-15-23(28-24(16-22)29-9-10-30-28)21-5-4-19-6-11-34(2)25(19)14-21;1-33-12-7-17-3-4-19(13-23(17)33)21-14-20(15-22-26(21)29-11-10-28-22)31-25(18-5-8-27-9-6-18)24-16-30-32-34(24)2;1-14(2,3)21-13(20)19-7-5-10(6-8-19)12(15)11-9-16-17-18(11)4/h6-8,11-13,16-19,21,28,35H,9-10,14-15H2,1-5H3;4-6,9-11,14-17,20,27,32H,7-8,12-13H2,1-3H3;3-4,7,10-16,18,25,27,31H,5-6,8-9H2,1-2H3;9-10,12H,5-8,15H2,1-4H3
InChIKeyVAKFPFUOGKUSLD-UHFFFAOYSA-N
MW1795.24 g/mol
LogP15.58
Rot. Bonds17

About tert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone

tert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 161244179) has the molecular formula C99H119N29O5 and a molecular weight of 1795.24 g/mol. Its IUPAC name is tert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Nametert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone
PubChem CID161244179
Molecular FormulaC99H119N29O5
Molecular Weight1795.24 g/mol
Exact Mass1793.99
IUPAC Nametert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cnnn2C)CC1.Cn1nncc1C(N)C1CCN(C(=O)OC(C)(C)C)CC1.Cn1nncc1C(Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1)C1CCN(C(=O)OC(C)(C)C)CC1.Cn1nncc1C(Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1)C1CCNCC1
InChIInChI=1S/C31H36N8O2.C28H30N8O.C26H28N8.C14H25N5O2/c1-31(2,3)41-30(40)39-14-9-21(10-15-39)28(27-19-34-36-38(27)5)35-23-17-24(29-25(18-23)32-11-12-33-29)22-7-6-20-8-13-37(4)26(20)16-22;1-18(37)36-12-7-20(8-13-36)27(26-17-31-33-35(26)3)32-22-15-23(28-24(16-22)29-9-10-30-28)21-5-4-19-6-11-34(2)25(19)14-21;1-33-12-7-17-3-4-19(13-23(17)33)21-14-20(15-22-26(21)29-11-10-28-22)31-25(18-5-8-27-9-6-18)24-16-30-32-34(24)2;1-14(2,3)21-13(20)19-7-5-10(6-8-19)12(15)11-9-16-17-18(11)4/h6-8,11-13,16-19,21,28,35H,9-10,14-15H2,1-5H3;4-6,9-11,14-17,20,27,32H,7-8,12-13H2,1-3H3;3-4,7,10-16,18,25,27,31H,5-6,8-9H2,1-2H3;9-10,12H,5-8,15H2,1-4H3
InChIKeyVAKFPFUOGKUSLD-UHFFFAOYSA-N
XLogP15.58
TPSA368.50 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds17
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001795.24
LogP ≤ 515.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of tert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone (CID 161244179) is tert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for tert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for tert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cnnn2C)CC1.Cn1nncc1C(N)C1CCN(C(=O)OC(C)(C)C)CC1.Cn1nncc1C(Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1)C1CCN(C(=O)OC(C)(C)C)CC1.Cn1nncc1C(Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1)C1CCNCC1.
What is the InChIKey of tert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is VAKFPFUOGKUSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2.C28H30N8O.C26H28N8.C14H25N5O2/c1-31(2,3)41-30(40)39-14-9-21(10-15-39)28(27-19-34-36-38(27)5)35-23-17-24(29-25(18-23)32-11-12-33-29)22-7-6-20-8-13-37(4)26(20)16-22;1-18(37)36-12-7-20(8-13-36)27(26-17-31-33-35(26)3)32-22-15-23(28-24(16-22)29-9-10-30-28)21-5-4-19-6-11-34(2)25(19)14-21;1-33-12-7-17-3-4-19(13-23(17)33)21-14-20(15-22-26(21)29-11-10-28-22)31-25(18-5-8-27-9-6-18)24-16-30-32-34(24)2;1-14(2,3)21-13(20)19-7-5-10(6-8-19)12(15)11-9-16-17-18(11)4/h6-8,11-13,16-19,21,28,35H,9-10,14-15H2,1-5H3;4-6,9-11,14-17,20,27,32H,7-8,12-13H2,1-3H3;3-4,7,10-16,18,25,27,31H,5-6,8-9H2,1-2H3;9-10,12H,5-8,15H2,1-4H3.
What are the key properties of tert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone?
tert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 1795.24 g/mol, XLogP of 15.58, 17 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 161244179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).