(4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C25H32ClN3O4 — CID 147117031

IUPAC(4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCOCCOc1ccc(Cl)c(CN(C(=O)C2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIInChI=1S/C25H32ClN3O4/c1-28-10-8-17(14-24(28)30)21-7-9-27-15-22(21)25(31)29(19-3-4-19)16-18-13-20(5-6-23(18)26)33-12-11-32-2/h5-6,8,10,13-14,19,21-22,27H,3-4,7,9,11-12,15-16H2,1-2H3/t21-,22?/m1/s1
InChIKeyBNPSUYFRQIHFCF-ZMFCMNQTSA-N
MW474.00 g/mol
LogP2.95
Rot. Bonds9

About (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 147117031) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
PubChem CID147117031
Molecular FormulaC25H32ClN3O4
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Name(4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCOCCOc1ccc(Cl)c(CN(C(=O)C2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIInChI=1S/C25H32ClN3O4/c1-28-10-8-17(14-24(28)30)21-7-9-27-15-22(21)25(31)29(19-3-4-19)16-18-13-20(5-6-23(18)26)33-12-11-32-2/h5-6,8,10,13-14,19,21-22,27H,3-4,7,9,11-12,15-16H2,1-2H3/t21-,22?/m1/s1
InChIKeyBNPSUYFRQIHFCF-ZMFCMNQTSA-N
XLogP2.95
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 52.95
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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Related Compounds

(3S,4R)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 67062218
(3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 66896625
(3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 58170889
(3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 58170937
(3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 67061942
(3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 58170906
N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride
CID 66896692
(3R)-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 58170916
N-cyclopropyl-N-[[2,3-dichloro-5-(2-cyanoethyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 67062031
(3R,4S)-N-[(1-benzylindol-3-yl)methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 58170861
N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 67062226
(3S,4R)-N-cyclopropyl-N-(isoquinolin-1-ylmethyl)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 67062142

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 147117031) is (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is COCCOc1ccc(Cl)c(CN(C(=O)C2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1.
What is the InChIKey of (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is BNPSUYFRQIHFCF-ZMFCMNQTSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-28-10-8-17(14-24(28)30)21-7-9-27-15-22(21)25(31)29(19-3-4-19)16-18-13-20(5-6-23(18)26)33-12-11-32-2/h5-6,8,10,13-14,19,21-22,27H,3-4,7,9,11-12,15-16H2,1-2H3/t21-,22?/m1/s1.
What are the key properties of (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
(4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 474.00 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 147117031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).