(3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C29H36N4O3 — CID 56660076

IUPAC(3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ncccc2c1
InChIInChI=1S/C29H36N4O3/c1-32-13-10-21(17-27(32)34)25-9-12-30-18-26(25)29(35)33(24-7-8-24)19-23-16-20(5-4-14-36-2)15-22-6-3-11-31-28(22)23/h3,6,10-11,13,15-17,24-26,30H,4-5,7-9,12,14,18-19H2,1-2H3/t25-,26+/m1/s1
InChIKeyRUOVAJPKWFGNRT-FTJBHMTQSA-N
MW488.63 g/mol
LogP3.40
Rot. Bonds9

About (3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 56660076) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
PubChem CID56660076
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name(3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ncccc2c1
InChIInChI=1S/C29H36N4O3/c1-32-13-10-21(17-27(32)34)25-9-12-30-18-26(25)29(35)33(24-7-8-24)19-23-16-20(5-4-14-36-2)15-22-6-3-11-31-28(22)23/h3,6,10-11,13,15-17,24-26,30H,4-5,7-9,12,14,18-19H2,1-2H3/t25-,26+/m1/s1
InChIKeyRUOVAJPKWFGNRT-FTJBHMTQSA-N
XLogP3.40
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.40
H-Bond Donors ≤ 51
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 (3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 56660076) is (3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ncccc2c1.
What is the InChIKey of (3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is RUOVAJPKWFGNRT-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-32-13-10-21(17-27(32)34)25-9-12-30-18-26(25)29(35)33(24-7-8-24)19-23-16-20(5-4-14-36-2)15-22-6-3-11-31-28(22)23/h3,6,10-11,13,15-17,24-26,30H,4-5,7-9,12,14,18-19H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 56660076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).