[(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone

C21H31N3O3 — CID 72840189

IUPAC[(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
SMILESCc1c(C(=O)N2CC[C@@]3(O)CCN(C(=O)C4CCCC4)C[C@H]3C2)ccn1C
InChIInChI=1S/C21H31N3O3/c1-15-18(7-10-22(15)2)20(26)24-12-9-21(27)8-11-23(13-17(21)14-24)19(25)16-5-3-4-6-16/h7,10,16-17,27H,3-6,8-9,11-14H2,1-2H3/t17-,21-/m0/s1
InChIKeyIXDQFEUWDNGROW-UWJYYQICSA-N
MW373.50 g/mol
LogP1.95
Rot. Bonds2

About [(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone

[(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone (PubChem CID 72840189) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is [(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
PubChem CID72840189
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name[(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
SMILESCc1c(C(=O)N2CC[C@@]3(O)CCN(C(=O)C4CCCC4)C[C@H]3C2)ccn1C
InChIInChI=1S/C21H31N3O3/c1-15-18(7-10-22(15)2)20(26)24-12-9-21(27)8-11-23(13-17(21)14-24)19(25)16-5-3-4-6-16/h7,10,16-17,27H,3-6,8-9,11-14H2,1-2H3/t17-,21-/m0/s1
InChIKeyIXDQFEUWDNGROW-UWJYYQICSA-N
XLogP1.95
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone with MolForge

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Related Compounds

[4a-hydroxy-7-(2-methylpyrimidine-5-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
CID 156607214
[(4aS,8aS)-7-(4-chloro-1-methylpyrrole-2-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72928905
[(4aS,8aS)-4a-hydroxy-7-(3-methyl-1,2-oxazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72855072
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone
CID 81096994
[3-(1-hydroxycyclopropyl)piperidin-1-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
CID 138381659
[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone
CID 72881384
[(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
CID 72931009
[(4aR,8aR)-4a-hydroxy-7-[(3-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72899974
[(4aR,8aR)-4a-hydroxy-7-[(2,4,5-trimethylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72837710
[(4aR,8aR)-7-[(2,3-difluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72853574
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-chloro-3-pyridinyl)methanone
CID 81232865
[(4aR,8aR)-4a-hydroxy-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
CID 72878062

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone?
The IUPAC name of [(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone (CID 72840189) is [(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone.
What is the SMILES notation for [(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone?
The canonical SMILES for [(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone is Cc1c(C(=O)N2CC[C@@]3(O)CCN(C(=O)C4CCCC4)C[C@H]3C2)ccn1C.
What is the InChIKey of [(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone?
The InChIKey is IXDQFEUWDNGROW-UWJYYQICSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-15-18(7-10-22(15)2)20(26)24-12-9-21(27)8-11-23(13-17(21)14-24)19(25)16-5-3-4-6-16/h7,10,16-17,27H,3-6,8-9,11-14H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of [(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone?
[(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone has a molecular weight of 373.50 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone is sourced from PubChem (CID 72840189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).