tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C60H86N4O7 — CID 161413603

IUPACtert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.NC(CCCc1ccccc1)CCCc1ccccc1
InChIInChI=1S/C30H42N2O3.C19H25N.C11H19NO4/c1-30(2,3)35-29(34)32-22-20-26(21-23-32)28(33)31-27(18-10-16-24-12-6-4-7-13-24)19-11-17-25-14-8-5-9-15-25;20-19(15-7-13-17-9-3-1-4-10-17)16-8-14-18-11-5-2-6-12-18;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h4-9,12-15,26-27H,10-11,16-23H2,1-3H3,(H,31,33);1-6,9-12,19H,7-8,13-16,20H2;8H,4-7H2,1-3H3,(H,13,14)
InChIKeyVVUGMESAWDXMMA-UHFFFAOYSA-N
MW975.37 g/mol
LogP12.24
Rot. Bonds19

About tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 161413603) has the molecular formula C60H86N4O7 and a molecular weight of 975.37 g/mol. Its IUPAC name is tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID161413603
Molecular FormulaC60H86N4O7
Molecular Weight975.37 g/mol
Exact Mass974.65
IUPAC Nametert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.NC(CCCc1ccccc1)CCCc1ccccc1
InChIInChI=1S/C30H42N2O3.C19H25N.C11H19NO4/c1-30(2,3)35-29(34)32-22-20-26(21-23-32)28(33)31-27(18-10-16-24-12-6-4-7-13-24)19-11-17-25-14-8-5-9-15-25;20-19(15-7-13-17-9-3-1-4-10-17)16-8-14-18-11-5-2-6-12-18;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h4-9,12-15,26-27H,10-11,16-23H2,1-3H3,(H,31,33);1-6,9-12,19H,7-8,13-16,20H2;8H,4-7H2,1-3H3,(H,13,14)
InChIKeyVVUGMESAWDXMMA-UHFFFAOYSA-N
XLogP12.24
TPSA151.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.37
LogP ≤ 512.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[[2-(1,7-diphenylheptan-4-ylamino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate;N-(1,7-diphenylheptan-4-yl)-2-(methylamino)acetamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 158093102
tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 18727502
tert-butyl N-[[4-(1,7-diphenylheptan-4-ylcarbamoyl)cyclohexyl]methyl]carbamate
CID 59898570
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739
1-but-3-enoyl-N-(1,7-diphenylheptan-4-yl)piperidine-4-carboxamide
CID 18727466
tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70112503
tert-butyl 4-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-1-carboxylate
CID 55946757
tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15546995
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
tert-butyl 4-(1-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 43017509
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
1-amino-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide
CID 142137849

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 161413603) is tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.NC(CCCc1ccccc1)CCCc1ccccc1.
What is the InChIKey of tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is VVUGMESAWDXMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O3.C19H25N.C11H19NO4/c1-30(2,3)35-29(34)32-22-20-26(21-23-32)28(33)31-27(18-10-16-24-12-6-4-7-13-24)19-11-17-25-14-8-5-9-15-25;20-19(15-7-13-17-9-3-1-4-10-17)16-8-14-18-11-5-2-6-12-18;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h4-9,12-15,26-27H,10-11,16-23H2,1-3H3,(H,31,33);1-6,9-12,19H,7-8,13-16,20H2;8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 975.37 g/mol, XLogP of 12.24, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 161413603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).