N-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide

C33H44N4O4 — CID 140634500

IUPACN-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)NC(CCCCCC(C)=O)C(=O)N[C@H]3CCCN(Cc4ccccc4)C3)c2c1
InChIInChI=1S/C33H44N4O4/c1-23(38)11-6-4-9-15-31(33(40)35-26-14-10-18-37(22-26)21-25-12-7-5-8-13-25)36-32(39)20-28-24(2)34-30-17-16-27(41-3)19-29(28)30/h5,7-8,12-13,16-17,19,26,31,34H,4,6,9-11,14-15,18,20-22H2,1-3H3,(H,35,40)(H,36,39)/t26-,31?/m0/s1
InChIKeyDMFPLPJGWDHBLS-PAMMARIWSA-N
MW560.74 g/mol
LogP4.83
Rot. Bonds14

About N-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide

N-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide (PubChem CID 140634500) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is N-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
PubChem CID140634500
Molecular FormulaC33H44N4O4
Molecular Weight560.74 g/mol
Exact Mass560.34
IUPAC NameN-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)NC(CCCCCC(C)=O)C(=O)N[C@H]3CCCN(Cc4ccccc4)C3)c2c1
InChIInChI=1S/C33H44N4O4/c1-23(38)11-6-4-9-15-31(33(40)35-26-14-10-18-37(22-26)21-25-12-7-5-8-13-25)36-32(39)20-28-24(2)34-30-17-16-27(41-3)19-29(28)30/h5,7-8,12-13,16-17,19,26,31,34H,4,6,9-11,14-15,18,20-22H2,1-3H3,(H,35,40)(H,36,39)/t26-,31?/m0/s1
InChIKeyDMFPLPJGWDHBLS-PAMMARIWSA-N
XLogP4.83
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 140528445
N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 140634498
2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-methylphenyl)-8-oxononanamide
CID 69328395
(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide
CID 91580063
(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide
CID 69321542
(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide
CID 69317966
(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide
CID 69319784
(2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 69319270
N-cyclohexyl-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212089
(2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 69319537
N-(1-benzylpiperidin-3-yl)-2-(2,4-dimethoxyphenyl)acetamide
CID 55644626
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]acetamide chloride
CID 87331674

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?
The IUPAC name of N-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide (CID 140634500) is N-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide.
What is the SMILES notation for N-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?
The canonical SMILES for N-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide is COc1ccc2[nH]c(C)c(CC(=O)NC(CCCCCC(C)=O)C(=O)N[C@H]3CCCN(Cc4ccccc4)C3)c2c1.
What is the InChIKey of N-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?
The InChIKey is DMFPLPJGWDHBLS-PAMMARIWSA-N. The full InChI is InChI=1S/C33H44N4O4/c1-23(38)11-6-4-9-15-31(33(40)35-26-14-10-18-37(22-26)21-25-12-7-5-8-13-25)36-32(39)20-28-24(2)34-30-17-16-27(41-3)19-29(28)30/h5,7-8,12-13,16-17,19,26,31,34H,4,6,9-11,14-15,18,20-22H2,1-3H3,(H,35,40)(H,36,39)/t26-,31?/m0/s1.
What are the key properties of N-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?
N-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide has a molecular weight of 560.74 g/mol, XLogP of 4.83, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide is sourced from PubChem (CID 140634500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).