[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone

C25H25N3O3 — CID 54652697

IUPAC[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone
SMILESCOc1ccccc1CN1[C@@H]2CN(C(=O)c3cccnc3)c3ccccc3[C@@H]2[C@@H]1CO
InChIInChI=1S/C25H25N3O3/c1-31-23-11-5-2-7-18(23)14-27-21-15-28(25(30)17-8-6-12-26-13-17)20-10-4-3-9-19(20)24(21)22(27)16-29/h2-13,21-22,24,29H,14-16H2,1H3/t21-,22+,24+/m1/s1
InChIKeyAVFJRCXGABTTSO-GPXNEJASSA-N
MW415.49 g/mol
LogP3.08
Rot. Bonds5

About [(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone

[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone (PubChem CID 54652697) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone
PubChem CID54652697
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone
SMILESCOc1ccccc1CN1[C@@H]2CN(C(=O)c3cccnc3)c3ccccc3[C@@H]2[C@@H]1CO
InChIInChI=1S/C25H25N3O3/c1-31-23-11-5-2-7-18(23)14-27-21-15-28(25(30)17-8-6-12-26-13-17)20-10-4-3-9-19(20)24(21)22(27)16-29/h2-13,21-22,24,29H,14-16H2,1H3/t21-,22+,24+/m1/s1
InChIKeyAVFJRCXGABTTSO-GPXNEJASSA-N
XLogP3.08
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

[(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-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone
CID 54653808
[(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
[(1R,2aR,8bR)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-3-ylmethanone
CID 54653315
(1R,2aR,8bR)-N-(2-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652827
1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one
CID 54652480
(1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54653874
[(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
CID 54653882
[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(2-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopropylmethanone
CID 54652805
1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone
CID 54653287
1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one
CID 54653420
[(1S,2aR,8bR)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-methoxyphenyl)methanone
CID 54652531

Frequently Asked Questions

What is the IUPAC name of [(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone (CID 54652697) is [(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone is COc1ccccc1CN1[C@@H]2CN(C(=O)c3cccnc3)c3ccccc3[C@@H]2[C@@H]1CO.
What is the InChIKey of [(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone?
The InChIKey is AVFJRCXGABTTSO-GPXNEJASSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-31-23-11-5-2-7-18(23)14-27-21-15-28(25(30)17-8-6-12-26-13-17)20-10-4-3-9-19(20)24(21)22(27)16-29/h2-13,21-22,24,29H,14-16H2,1H3/t21-,22+,24+/m1/s1.
What are the key properties of [(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone?
[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone has a molecular weight of 415.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 54652697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).