4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide

About 4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide

4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide (PubChem CID 17037665) has the molecular formula C38H46N4O4 and a molecular weight of 622.81 g/mol. Its IUPAC name is 4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name	4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide
PubChem CID	17037665
Molecular Formula	C38H46N4O4
Molecular Weight	622.81 g/mol
Exact Mass	622.35
IUPAC Name	4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide
SMILES	COc1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)C[C@@H]3[C@H](c4c(C)[nH]c5ccccc45)C3(C)C)CCN(C)CC2)c(OC)c1
InChI	InChI=1S/C38H46N4O4/c1-25-34(28-14-10-11-15-30(28)39-25)35-29(37(35,2)3)23-33(43)42(24-26-12-8-7-9-13-26)38(18-20-41(4)21-19-38)36(44)40-31-17-16-27(45-5)22-32(31)46-6/h7-17,22,29,35,39H,18-21,23-24H2,1-6H3,(H,40,44)/t29-,35-/m1/s1
InChIKey	TYYREJHFKQVTIJ-BVGRYSDNSA-N
XLogP	6.76
TPSA	86.90 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide?

The IUPAC name of 4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide (CID 17037665) is 4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for 4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide?

The canonical SMILES for 4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide is COc1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)C[C@@H]3[C@H](c4c(C)[nH]c5ccccc45)C3(C)C)CCN(C)CC2)c(OC)c1.

What is the InChIKey of 4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide?

The InChIKey is TYYREJHFKQVTIJ-BVGRYSDNSA-N. The full InChI is InChI=1S/C38H46N4O4/c1-25-34(28-14-10-11-15-30(28)39-25)35-29(37(35,2)3)23-33(43)42(24-26-12-8-7-9-13-26)38(18-20-41(4)21-19-38)36(44)40-31-17-16-27(45-5)22-32(31)46-6/h7-17,22,29,35,39H,18-21,23-24H2,1-6H3,(H,40,44)/t29-,35-/m1/s1.

What are the key properties of 4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide?

4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide has a molecular weight of 622.81 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 17037665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).