[(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone

C26H24N2O4 — CID 54653882

IUPAC[(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
SMILESCOc1cccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3C(=O)c2ccccc2)c1
InChIInChI=1S/C26H24N2O4/c1-32-19-11-7-10-18(14-19)25(30)27-15-22-24(20-12-5-6-13-21(20)27)23(16-29)28(22)26(31)17-8-3-2-4-9-17/h2-14,22-24,29H,15-16H2,1H3/t22-,23-,24+/m0/s1
InChIKeyHWMBJNWQXXHKTF-KMDXXIMOSA-N
MW428.49 g/mol
LogP3.32
Rot. Bonds4

About [(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone

[(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone (PubChem CID 54653882) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is [(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
PubChem CID54653882
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name[(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
SMILESCOc1cccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3C(=O)c2ccccc2)c1
InChIInChI=1S/C26H24N2O4/c1-32-19-11-7-10-18(14-19)25(30)27-15-22-24(20-12-5-6-13-21(20)27)23(16-29)28(22)26(31)17-8-3-2-4-9-17/h2-14,22-24,29H,15-16H2,1H3/t22-,23-,24+/m0/s1
InChIKeyHWMBJNWQXXHKTF-KMDXXIMOSA-N
XLogP3.32
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone
CID 54653287
[(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone
CID 54653322
[(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
CID 54653752
[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone
CID 54653130
(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-N-(2-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653280
(1R,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653562
[(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopentylmethanone
CID 54653769
1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone
CID 54653631
[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone
CID 54653915
[(1R,2aS,8bS)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
CID 54653192
1-[(1S,2aS,8bS)-2-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]ethanone
CID 54652748
(1R,2aR,8bR)-1-(hydroxymethyl)-N-phenyl-2-(pyridine-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653159

Frequently Asked Questions

What is the IUPAC name of [(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone?
The IUPAC name of [(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone (CID 54653882) is [(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone.
What is the SMILES notation for [(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone?
The canonical SMILES for [(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone is COc1cccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3C(=O)c2ccccc2)c1.
What is the InChIKey of [(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone?
The InChIKey is HWMBJNWQXXHKTF-KMDXXIMOSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-32-19-11-7-10-18(14-19)25(30)27-15-22-24(20-12-5-6-13-21(20)27)23(16-29)28(22)26(31)17-8-3-2-4-9-17/h2-14,22-24,29H,15-16H2,1H3/t22-,23-,24+/m0/s1.
What are the key properties of [(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone?
[(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone has a molecular weight of 428.49 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone is sourced from PubChem (CID 54653882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).