(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide

C31H36N4O2 — CID 11993406

IUPAC(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc3ncccc3c2)C2CC2)c2ccccc21
InChIInChI=1S/C31H36N4O2/c1-37-17-5-16-34-20-24(27-7-2-3-8-30(27)34)21-35(25-10-11-25)31(36)28-19-32-15-13-26(28)22-9-12-29-23(18-22)6-4-14-33-29/h2-4,6-9,12,14,18,20,25-26,28,32H,5,10-11,13,15-17,19,21H2,1H3/t26-,28+/m1/s1
InChIKeyPZDCCHKKLHUSKI-IAPPQJPRSA-N
MW496.66 g/mol
LogP5.11
Rot. Bonds9

About (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide (PubChem CID 11993406) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide
PubChem CID11993406
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Name(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc3ncccc3c2)C2CC2)c2ccccc21
InChIInChI=1S/C31H36N4O2/c1-37-17-5-16-34-20-24(27-7-2-3-8-30(27)34)21-35(25-10-11-25)31(36)28-19-32-15-13-26(28)22-9-12-29-23(18-22)6-4-14-33-29/h2-4,6-9,12,14,18,20,25-26,28,32H,5,10-11,13,15-17,19,21H2,1H3/t26-,28+/m1/s1
InChIKeyPZDCCHKKLHUSKI-IAPPQJPRSA-N
XLogP5.11
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide (CID 11993406) is (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc3ncccc3c2)C2CC2)c2ccccc21.
What is the InChIKey of (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide?
The InChIKey is PZDCCHKKLHUSKI-IAPPQJPRSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-37-17-5-16-34-20-24(27-7-2-3-8-30(27)34)21-35(25-10-11-25)31(36)28-19-32-15-13-26(28)22-9-12-29-23(18-22)6-4-14-33-29/h2-4,6-9,12,14,18,20,25-26,28,32H,5,10-11,13,15-17,19,21H2,1H3/t26-,28+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide is sourced from PubChem (CID 11993406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).