(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C27H32N4O4 — CID 42406349

IUPAC(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4cccc(N5CCNC5=O)c4)CC[C@@H]32)cc1
InChIInChI=1S/C27H32N4O4/c1-35-23-8-5-19(6-9-23)11-15-31-24-12-14-29(18-21(24)7-10-25(31)32)26(33)20-3-2-4-22(17-20)30-16-13-28-27(30)34/h2-6,8-9,17,21,24H,7,10-16,18H2,1H3,(H,28,34)/t21-,24+/m1/s1
InChIKeyWPGXUJOGNPCTFD-QPPBQGQZSA-N
MW476.58 g/mol
LogP2.92
Rot. Bonds6

About (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 42406349) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID42406349
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4cccc(N5CCNC5=O)c4)CC[C@@H]32)cc1
InChIInChI=1S/C27H32N4O4/c1-35-23-8-5-19(6-9-23)11-15-31-24-12-14-29(18-21(24)7-10-25(31)32)26(33)20-3-2-4-22(17-20)30-16-13-28-27(30)34/h2-6,8-9,17,21,24H,7,10-16,18H2,1H3,(H,28,34)/t21-,24+/m1/s1
InChIKeyWPGXUJOGNPCTFD-QPPBQGQZSA-N
XLogP2.92
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42482578
(4aR,8aS)-6-(furan-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42373032
(4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42462827
(4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70710494
(4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154890132
(4aR,8aS)-1-(3-hydroxypropyl)-6-(2-methoxypyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164632194
(4aR,8aS)-6-(1,3-benzodioxole-5-carbonyl)-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26274530
(4aS,8aR)-6-(5-methoxy-1H-indazole-3-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70736289
(4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42471535
(4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885242
(4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 118755495
(4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 30877114

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 42406349) is (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4cccc(N5CCNC5=O)c4)CC[C@@H]32)cc1.
What is the InChIKey of (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is WPGXUJOGNPCTFD-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-35-23-8-5-19(6-9-23)11-15-31-24-12-14-29(18-21(24)7-10-25(31)32)26(33)20-3-2-4-22(17-20)30-16-13-28-27(30)34/h2-6,8-9,17,21,24H,7,10-16,18H2,1H3,(H,28,34)/t21-,24+/m1/s1.
What are the key properties of (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 476.58 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 42406349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).