(1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide

C21H31N3O2 — CID 54653789

IUPAC(1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
SMILESCCCNC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2CC1CCCC1
InChIInChI=1S/C21H31N3O2/c1-2-11-22-21(26)24-13-18-20(16-9-5-6-10-17(16)24)19(14-25)23(18)12-15-7-3-4-8-15/h5-6,9-10,15,18-20,25H,2-4,7-8,11-14H2,1H3,(H,22,26)/t18-,19-,20+/m0/s1
InChIKeyHFPOQAGPQUDQGY-SLFFLAALSA-N
MW357.50 g/mol
LogP2.95
Rot. Bonds5

About (1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide

(1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (PubChem CID 54653789) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.

Molecular Properties

Compound Name(1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
PubChem CID54653789
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
SMILESCCCNC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2CC1CCCC1
InChIInChI=1S/C21H31N3O2/c1-2-11-22-21(26)24-13-18-20(16-9-5-6-10-17(16)24)19(14-25)23(18)12-15-7-3-4-8-15/h5-6,9-10,15,18-20,25H,2-4,7-8,11-14H2,1H3,(H,22,26)/t18-,19-,20+/m0/s1
InChIKeyHFPOQAGPQUDQGY-SLFFLAALSA-N
XLogP2.95
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652622
(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-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone
CID 54653808
(1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652627
(1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652419
(1R,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653547
[(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
[(1R,2aR,8bR)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
CID 54653517
[(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
CID 54653519
(1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653006
5-(methylamino)-N-propyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 114335860
1-[(1R,2aR,8bR)-2-(2-cyclopropylacetyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one
CID 54653498

Frequently Asked Questions

What is the IUPAC name of (1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The IUPAC name of (1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (CID 54653789) is (1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.
What is the SMILES notation for (1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The canonical SMILES for (1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is CCCNC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2CC1CCCC1.
What is the InChIKey of (1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The InChIKey is HFPOQAGPQUDQGY-SLFFLAALSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-2-11-22-21(26)24-13-18-20(16-9-5-6-10-17(16)24)19(14-25)23(18)12-15-7-3-4-8-15/h5-6,9-10,15,18-20,25H,2-4,7-8,11-14H2,1H3,(H,22,26)/t18-,19-,20+/m0/s1.
What are the key properties of (1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
(1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is sourced from PubChem (CID 54653789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).