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

C22H33N3O2 — CID 54652622

IUPAC(1R,2aR,8bR)-2-(cyclohexylmethyl)-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)N2CC1CCCCC1
InChIInChI=1S/C22H33N3O2/c1-2-12-23-22(27)25-14-19-21(17-10-6-7-11-18(17)25)20(15-26)24(19)13-16-8-4-3-5-9-16/h6-7,10-11,16,19-21,26H,2-5,8-9,12-15H2,1H3,(H,23,27)/t19-,20-,21+/m0/s1
InChIKeyNNCUELMFBOQLAJ-PCCBWWKXSA-N
MW371.53 g/mol
LogP3.34
Rot. Bonds5

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

(1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (PubChem CID 54652622) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.

Molecular Properties

Compound Name(1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
PubChem CID54652622
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name(1R,2aR,8bR)-2-(cyclohexylmethyl)-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)N2CC1CCCCC1
InChIInChI=1S/C22H33N3O2/c1-2-12-23-22(27)25-14-19-21(17-10-6-7-11-18(17)25)20(15-26)24(19)13-16-8-4-3-5-9-16/h6-7,10-11,16,19-21,26H,2-5,8-9,12-15H2,1H3,(H,23,27)/t19-,20-,21+/m0/s1
InChIKeyNNCUELMFBOQLAJ-PCCBWWKXSA-N
XLogP3.34
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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-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
[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone
CID 54653915
5-(methylamino)-N-propyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 114335860

Frequently Asked Questions

What is the IUPAC name of (1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The IUPAC name of (1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (CID 54652622) is (1R,2aR,8bR)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The canonical SMILES for (1R,2aR,8bR)-2-(cyclohexylmethyl)-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)N2CC1CCCCC1.
What is the InChIKey of (1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The InChIKey is NNCUELMFBOQLAJ-PCCBWWKXSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-2-12-23-22(27)25-14-19-21(17-10-6-7-11-18(17)25)20(15-26)24(19)13-16-8-4-3-5-9-16/h6-7,10-11,16,19-21,26H,2-5,8-9,12-15H2,1H3,(H,23,27)/t19-,20-,21+/m0/s1.
What are the key properties of (1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
(1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 3.34, 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-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is sourced from PubChem (CID 54652622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).