(3R,4S)-N-[[(3aR)-1-(3-acetamidopropyl)-3a,7a-dihydroindol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

About (3R,4S)-N-[[(3aR)-1-(3-acetamidopropyl)-3a,7a-dihydroindol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3R,4S)-N-[[(3aR)-1-(3-acetamidopropyl)-3a,7a-dihydroindol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 118282169) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is (3R,4S)-N-[[(3aR)-1-(3-acetamidopropyl)-3a,7a-dihydroindol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name	(3R,4S)-N-[[(3aR)-1-(3-acetamidopropyl)-3a,7a-dihydroindol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
PubChem CID	118282169
Molecular Formula	C29H39N5O3
Molecular Weight	505.66 g/mol
Exact Mass	505.31
IUPAC Name	(3R,4S)-N-[[(3aR)-1-(3-acetamidopropyl)-3a,7a-dihydroindol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILES	CC(=O)NCCCN1C=C(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)[C@H]2C=CC=CC21
InChI	InChI=1S/C29H39N5O3/c1-20(35)31-12-5-14-33-18-22(25-6-3-4-7-27(25)33)19-34(23-8-9-23)29(37)26-17-30-13-10-24(26)21-11-15-32(2)28(36)16-21/h3-4,6-7,11,15-16,18,23-27,30H,5,8-10,12-14,17,19H2,1-2H3,(H,31,35)/t24-,25-,26+,27?/m1/s1
InChIKey	YSRPORQZPGSHEX-WFZAHQNKSA-N
XLogP	1.91
TPSA	86.68 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[(3aR)-1-(3-acetamidopropyl)-3a,7a-dihydroindol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-[[(3aR)-1-(3-acetamidopropyl)-3a,7a-dihydroindol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 118282169) is (3R,4S)-N-[[(3aR)-1-(3-acetamidopropyl)-3a,7a-dihydroindol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-N-[[(3aR)-1-(3-acetamidopropyl)-3a,7a-dihydroindol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-[[(3aR)-1-(3-acetamidopropyl)-3a,7a-dihydroindol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is CC(=O)NCCCN1C=C(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)[C@H]2C=CC=CC21.

What is the InChIKey of (3R,4S)-N-[[(3aR)-1-(3-acetamidopropyl)-3a,7a-dihydroindol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The InChIKey is YSRPORQZPGSHEX-WFZAHQNKSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-20(35)31-12-5-14-33-18-22(25-6-3-4-7-27(25)33)19-34(23-8-9-23)29(37)26-17-30-13-10-24(26)21-11-15-32(2)28(36)16-21/h3-4,6-7,11,15-16,18,23-27,30H,5,8-10,12-14,17,19H2,1-2H3,(H,31,35)/t24-,25-,26+,27?/m1/s1.

What are the key properties of (3R,4S)-N-[[(3aR)-1-(3-acetamidopropyl)-3a,7a-dihydroindol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

(3R,4S)-N-[[(3aR)-1-(3-acetamidopropyl)-3a,7a-dihydroindol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[[(3aR)-1-(3-acetamidopropyl)-3a,7a-dihydroindol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 118282169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).