[(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

C19H26ClN3O3 — CID 72928905

IUPAC[(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
SMILESCn1cc(Cl)cc1C(=O)N1CC[C@@]2(O)CCN(C(=O)C3CCC3)C[C@H]2C1
InChIInChI=1S/C19H26ClN3O3/c1-21-12-15(20)9-16(21)18(25)23-8-6-19(26)5-7-22(10-14(19)11-23)17(24)13-3-2-4-13/h9,12-14,26H,2-8,10-11H2,1H3/t14-,19-/m0/s1
InChIKeyRKSOGIJTCPWZAU-LIRRHRJNSA-N
MW379.89 g/mol
LogP1.90
Rot. Bonds2

About [(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

[(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 (PubChem CID 72928905) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID72928905
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name[(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
SMILESCn1cc(Cl)cc1C(=O)N1CC[C@@]2(O)CCN(C(=O)C3CCC3)C[C@H]2C1
InChIInChI=1S/C19H26ClN3O3/c1-21-12-15(20)9-16(21)18(25)23-8-6-19(26)5-7-22(10-14(19)11-23)17(24)13-3-2-4-13/h9,12-14,26H,2-8,10-11H2,1H3/t14-,19-/m0/s1
InChIKeyRKSOGIJTCPWZAU-LIRRHRJNSA-N
XLogP1.90
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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-7-(2-methylpyrimidine-5-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
CID 156607214
(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422200
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone
CID 81096994
[(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-[(2,4,5-trimethylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72837710
[(4aR,8aR)-4a-hydroxy-7-[(3-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72899974
(4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482980
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone;hydrochloride
CID 119487002
[(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 133126999
1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146867

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cn1cc(Cl)cc1C(=O)N1CC[C@@]2(O)CCN(C(=O)C3CCC3)C[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is RKSOGIJTCPWZAU-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-21-12-15(20)9-16(21)18(25)23-8-6-19(26)5-7-22(10-14(19)11-23)17(24)13-3-2-4-13/h9,12-14,26H,2-8,10-11H2,1H3/t14-,19-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 379.89 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 72928905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).