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

C23H27N3O2 — CID 54653808

IUPAC[(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2CC1CCCC1
InChIInChI=1S/C23H27N3O2/c27-15-21-22-18-9-3-4-10-19(18)26(23(28)17-8-5-11-24-12-17)14-20(22)25(21)13-16-6-1-2-7-16/h3-5,8-12,16,20-22,27H,1-2,6-7,13-15H2/t20-,21-,22+/m1/s1
InChIKeyGTTYHYNLUWOOHE-VSKRKVRLSA-N
MW377.49 g/mol
LogP3.06
Rot. Bonds4

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

[(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone (PubChem CID 54653808) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is [(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone
PubChem CID54653808
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name[(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2CC1CCCC1
InChIInChI=1S/C23H27N3O2/c27-15-21-22-18-9-3-4-10-19(18)26(23(28)17-8-5-11-24-12-17)14-20(22)25(21)13-16-6-1-2-7-16/h3-5,8-12,16,20-22,27H,1-2,6-7,13-15H2/t20-,21-,22+/m1/s1
InChIKeyGTTYHYNLUWOOHE-VSKRKVRLSA-N
XLogP3.06
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-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-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone
CID 54652697
[(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
[(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
(1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653789
(1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652622
(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
N-[[(2S,3S,4R)-1-(cyclopentylmethyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]pyridine-3-carboxamide
CID 54652275
[(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopentylmethanone
CID 54653769
[(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
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
[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone
CID 54653915

Frequently Asked Questions

What is the IUPAC name of [(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone (CID 54653808) is [(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2CC1CCCC1.
What is the InChIKey of [(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone?
The InChIKey is GTTYHYNLUWOOHE-VSKRKVRLSA-N. The full InChI is InChI=1S/C23H27N3O2/c27-15-21-22-18-9-3-4-10-19(18)26(23(28)17-8-5-11-24-12-17)14-20(22)25(21)13-16-6-1-2-7-16/h3-5,8-12,16,20-22,27H,1-2,6-7,13-15H2/t20-,21-,22+/m1/s1.
What are the key properties of [(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone?
[(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone has a molecular weight of 377.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 54653808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).