7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide

C30H39N5O3 — CID 67537347

IUPAC7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide
SMILESCNC(=O)c1cc(=O)n(CCN2CCC(NCc3ccc(N4CCCC4)cc3)CC2)c2cc(OC)ccc12
InChIInChI=1S/C30H39N5O3/c1-31-30(37)27-20-29(36)35(28-19-25(38-2)9-10-26(27)28)18-17-33-15-11-23(12-16-33)32-21-22-5-7-24(8-6-22)34-13-3-4-14-34/h5-10,19-20,23,32H,3-4,11-18,21H2,1-2H3,(H,31,37)
InChIKeyUOQBZWNNVKLUGQ-UHFFFAOYSA-N
MW517.67 g/mol
LogP3.22
Rot. Bonds9

About 7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide

7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide (PubChem CID 67537347) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide
PubChem CID67537347
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Name7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide
SMILESCNC(=O)c1cc(=O)n(CCN2CCC(NCc3ccc(N4CCCC4)cc3)CC2)c2cc(OC)ccc12
InChIInChI=1S/C30H39N5O3/c1-31-30(37)27-20-29(36)35(28-19-25(38-2)9-10-26(27)28)18-17-33-15-11-23(12-16-33)32-21-22-5-7-24(8-6-22)34-13-3-4-14-34/h5-10,19-20,23,32H,3-4,11-18,21H2,1-2H3,(H,31,37)
InChIKeyUOQBZWNNVKLUGQ-UHFFFAOYSA-N
XLogP3.22
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[(4-ethylphenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-4-carboxamide;hydrochloride
CID 67537611
1-[2-[4-[(4-tert-butylphenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-4-carboxamide
CID 59397946
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride
CID 67539031
1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]-N-methyl-2-oxoquinoline-4-carboxamide
CID 59398436
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinolin-2-one
CID 15985442
7-methoxy-N-methyl-1-[2-[4-[methyl(quinolin-2-yl)amino]piperidin-1-yl]ethyl]-2-oxoquinoline-4-carboxamide
CID 67539164
7-methoxy-N-methyl-1-[2-[4-[methyl-(5-thiophen-2-yl-1,2-oxazol-3-yl)amino]piperidin-1-yl]ethyl]-2-oxoquinoline-4-carboxamide;hydrochloride
CID 67538825
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide
CID 158569939
1-[2-[4-[(4-ethylphenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one
CID 59398079
(E)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-4-yl]prop-2-enal
CID 88867620
N-methyl-2-oxo-1-[2-[4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide;hydrochloride
CID 67539033
1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide
CID 91360689

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide?
The IUPAC name of 7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide (CID 67537347) is 7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide.
What is the SMILES notation for 7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide?
The canonical SMILES for 7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide is CNC(=O)c1cc(=O)n(CCN2CCC(NCc3ccc(N4CCCC4)cc3)CC2)c2cc(OC)ccc12.
What is the InChIKey of 7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide?
The InChIKey is UOQBZWNNVKLUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-31-30(37)27-20-29(36)35(28-19-25(38-2)9-10-26(27)28)18-17-33-15-11-23(12-16-33)32-21-22-5-7-24(8-6-22)34-13-3-4-14-34/h5-10,19-20,23,32H,3-4,11-18,21H2,1-2H3,(H,31,37).
What are the key properties of 7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide?
7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide has a molecular weight of 517.67 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 67537347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).