(3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C31H43N3O5 — CID 66896625

IUPAC(3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]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)cc(OCCOC2CC2)c1
InChIInChI=1S/C31H43N3O5/c1-33-12-10-24(19-30(33)35)28-9-11-32-20-29(28)31(36)34(25-5-6-25)21-23-16-22(4-3-13-37-2)17-27(18-23)39-15-14-38-26-7-8-26/h10,12,16-19,25-26,28-29,32H,3-9,11,13-15,20-21H2,1-2H3/t28-,29+/m0/s1
InChIKeyJQFPHFANACPOBS-URLMMPGGSA-N
MW537.70 g/mol
LogP3.41
Rot. Bonds14

About (3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 66896625) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
PubChem CID66896625
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name(3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]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)cc(OCCOC2CC2)c1
InChIInChI=1S/C31H43N3O5/c1-33-12-10-24(19-30(33)35)28-9-11-32-20-29(28)31(36)34(25-5-6-25)21-23-16-22(4-3-13-37-2)17-27(18-23)39-15-14-38-26-7-8-26/h10,12,16-19,25-26,28-29,32H,3-9,11,13-15,20-21H2,1-2H3/t28-,29+/m0/s1
InChIKeyJQFPHFANACPOBS-URLMMPGGSA-N
XLogP3.41
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (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) is (3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]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)cc(OCCOC2CC2)c1.
What is the InChIKey of (3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is JQFPHFANACPOBS-URLMMPGGSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-33-12-10-24(19-30(33)35)28-9-11-32-20-29(28)31(36)34(25-5-6-25)21-23-16-22(4-3-13-37-2)17-27(18-23)39-15-14-38-26-7-8-26/h10,12,16-19,25-26,28-29,32H,3-9,11,13-15,20-21H2,1-2H3/t28-,29+/m0/s1.
What are the key properties of (3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
(3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 537.70 g/mol, XLogP of 3.41, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 66896625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).