(4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol

C19H26N4O3S — CID 133111427

IUPAC(4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCS(=O)(=O)N1CC[C@@]2(O)CCN(Cc3cnn(-c4ccccc4)c3)C[C@H]2C1
InChIInChI=1S/C19H26N4O3S/c1-27(25,26)22-10-8-19(24)7-9-21(14-17(19)15-22)12-16-11-20-23(13-16)18-5-3-2-4-6-18/h2-6,11,13,17,24H,7-10,12,14-15H2,1H3/t17-,19-/m0/s1
InChIKeyGMAFCZHPCQEEMQ-HKUYNNGSSA-N
MW390.51 g/mol
LogP1.09
Rot. Bonds4

About (4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol

(4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (PubChem CID 133111427) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is (4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
PubChem CID133111427
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name(4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCS(=O)(=O)N1CC[C@@]2(O)CCN(Cc3cnn(-c4ccccc4)c3)C[C@H]2C1
InChIInChI=1S/C19H26N4O3S/c1-27(25,26)22-10-8-19(24)7-9-21(14-17(19)15-22)12-16-11-20-23(13-16)18-5-3-2-4-6-18/h2-6,11,13,17,24H,7-10,12,14-15H2,1H3/t17-,19-/m0/s1
InChIKeyGMAFCZHPCQEEMQ-HKUYNNGSSA-N
XLogP1.09
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol with MolForge

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Related Compounds

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CID 72874031
(4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
CID 72939058
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3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
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ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate
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(4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (CID 133111427) is (4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is CS(=O)(=O)N1CC[C@@]2(O)CCN(Cc3cnn(-c4ccccc4)c3)C[C@H]2C1.
What is the InChIKey of (4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The InChIKey is GMAFCZHPCQEEMQ-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-27(25,26)22-10-8-19(24)7-9-21(14-17(19)15-22)12-16-11-20-23(13-16)18-5-3-2-4-6-18/h2-6,11,13,17,24H,7-10,12,14-15H2,1H3/t17-,19-/m0/s1.
What are the key properties of (4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
(4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol has a molecular weight of 390.51 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 133111427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).