1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide

C30H45N5O4 — CID 70319710

IUPAC1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide
SMILESCOCCCN1CC(CN(C(=O)[C@@H]2CNC[C@H](NC(=O)C3CCN(C(C)=O)CC3)C2)C2CC2)c2ccccc21
InChIInChI=1S/C30H45N5O4/c1-21(36)33-13-10-22(11-14-33)29(37)32-25-16-23(17-31-18-25)30(38)35(26-8-9-26)20-24-19-34(12-5-15-39-2)28-7-4-3-6-27(24)28/h3-4,6-7,22-26,31H,5,8-20H2,1-2H3,(H,32,37)/t23-,24?,25+/m0/s1
InChIKeyMPHZMDXPJVHAPQ-QNRWSGHRSA-N
MW539.72 g/mol
LogP1.97
Rot. Bonds10

About 1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide

1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide (PubChem CID 70319710) has the molecular formula C30H45N5O4 and a molecular weight of 539.72 g/mol. Its IUPAC name is 1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide
PubChem CID70319710
Molecular FormulaC30H45N5O4
Molecular Weight539.72 g/mol
Exact Mass539.35
IUPAC Name1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide
SMILESCOCCCN1CC(CN(C(=O)[C@@H]2CNC[C@H](NC(=O)C3CCN(C(C)=O)CC3)C2)C2CC2)c2ccccc21
InChIInChI=1S/C30H45N5O4/c1-21(36)33-13-10-22(11-14-33)29(37)32-25-16-23(17-31-18-25)30(38)35(26-8-9-26)20-24-19-34(12-5-15-39-2)28-7-4-3-6-27(24)28/h3-4,6-7,22-26,31H,5,8-20H2,1-2H3,(H,32,37)/t23-,24?,25+/m0/s1
InChIKeyMPHZMDXPJVHAPQ-QNRWSGHRSA-N
XLogP1.97
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide (CID 70319710) is 1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide is COCCCN1CC(CN(C(=O)[C@@H]2CNC[C@H](NC(=O)C3CCN(C(C)=O)CC3)C2)C2CC2)c2ccccc21.
What is the InChIKey of 1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide?
The InChIKey is MPHZMDXPJVHAPQ-QNRWSGHRSA-N. The full InChI is InChI=1S/C30H45N5O4/c1-21(36)33-13-10-22(11-14-33)29(37)32-25-16-23(17-31-18-25)30(38)35(26-8-9-26)20-24-19-34(12-5-15-39-2)28-7-4-3-6-27(24)28/h3-4,6-7,22-26,31H,5,8-20H2,1-2H3,(H,32,37)/t23-,24?,25+/m0/s1.
What are the key properties of 1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide?
1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide has a molecular weight of 539.72 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(3R,5S)-5-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]piperidin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 70319710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).