1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone

C16H23ClN4O4 — CID 72860855

IUPAC1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@]2(O)CCN(C(=O)c3c(Cl)cnn3C)C[C@@H]2C1
InChIInChI=1S/C16H23ClN4O4/c1-19-14(12(17)7-18-19)15(23)21-6-4-16(24)3-5-20(8-11(16)9-21)13(22)10-25-2/h7,11,24H,3-6,8-10H2,1-2H3/t11-,16-/m0/s1
InChIKeyDUGFHQMNKYPYJY-ZBEGNZNMSA-N
MW370.84 g/mol
LogP0.15
Rot. Bonds3

About 1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone

1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone (PubChem CID 72860855) has the molecular formula C16H23ClN4O4 and a molecular weight of 370.84 g/mol. Its IUPAC name is 1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
PubChem CID72860855
Molecular FormulaC16H23ClN4O4
Molecular Weight370.84 g/mol
Exact Mass370.14
IUPAC Name1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@]2(O)CCN(C(=O)c3c(Cl)cnn3C)C[C@@H]2C1
InChIInChI=1S/C16H23ClN4O4/c1-19-14(12(17)7-18-19)15(23)21-6-4-16(24)3-5-20(8-11(16)9-21)13(22)10-25-2/h7,11,24H,3-6,8-10H2,1-2H3/t11-,16-/m0/s1
InChIKeyDUGFHQMNKYPYJY-ZBEGNZNMSA-N
XLogP0.15
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
CID 72922487
(1-aminocyclopropyl)-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 114669515
4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823
(4-chloro-1-methylpyrazol-5-yl)-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70770436
(4-chloro-1-methylpyrazol-5-yl)-(1-hydroxycycloheptyl)methanone
CID 103450346
[(3S)-1-[1-(4-chloro-1-methylpyrazole-5-carbonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95551148
2-(1-aminocyclopentyl)-1-(4-chloro-1-methylpyrazol-5-yl)ethanone
CID 114669615
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one
CID 114669074
1-(4-chloro-1-methylpyrazol-5-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanone
CID 114642034
(4-chloro-1-methylpyrazol-5-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 51390125
1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone
CID 114639642
4-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-1-methylpyrazole-5-carboxamide
CID 131940972

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone (CID 72860855) is 1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone is COCC(=O)N1CC[C@]2(O)CCN(C(=O)c3c(Cl)cnn3C)C[C@@H]2C1.
What is the InChIKey of 1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone?
The InChIKey is DUGFHQMNKYPYJY-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H23ClN4O4/c1-19-14(12(17)7-18-19)15(23)21-6-4-16(24)3-5-20(8-11(16)9-21)13(22)10-25-2/h7,11,24H,3-6,8-10H2,1-2H3/t11-,16-/m0/s1.
What are the key properties of 1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone?
1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone has a molecular weight of 370.84 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone is sourced from PubChem (CID 72860855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).