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

C19H28N4O3 — CID 72923731

IUPAC[(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
SMILESCn1cc(C(=O)N2CC[C@@]3(O)CCN(C(=O)C4CCCC4)C[C@H]3C2)cn1
InChIInChI=1S/C19H28N4O3/c1-21-11-15(10-20-21)18(25)23-9-7-19(26)6-8-22(12-16(19)13-23)17(24)14-4-2-3-5-14/h10-11,14,16,26H,2-9,12-13H2,1H3/t16-,19-/m0/s1
InChIKeyIQQXDCONFNTLFF-LPHOPBHVSA-N
MW360.46 g/mol
LogP1.04
Rot. Bonds2

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

[(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone (PubChem CID 72923731) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is [(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
PubChem CID72923731
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name[(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
SMILESCn1cc(C(=O)N2CC[C@@]3(O)CCN(C(=O)C4CCCC4)C[C@H]3C2)cn1
InChIInChI=1S/C19H28N4O3/c1-21-11-15(10-20-21)18(25)23-9-7-19(26)6-8-22(12-16(19)13-23)17(24)14-4-2-3-5-14/h10-11,14,16,26H,2-9,12-13H2,1H3/t16-,19-/m0/s1
InChIKeyIQQXDCONFNTLFF-LPHOPBHVSA-N
XLogP1.04
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

8-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70755109
(4aS*,8aS*)-2-(cyclobutylcarbonyl)-7-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol
CID 72881861
(4aS*,8aS*)-2-cyclohexyl-7-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol
CID 72883110
2-(2-hydroxypropyl)-9-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72894886
(3R*,4R*)-3-methyl-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72919069
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
CID 129490806
[(4aS,8aS)-4a-hydroxy-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 164640930
2-(3-hydroxypropyl)-9-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72892336
Cyclopentyl-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone
CID 36512772
1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine
CID 45235577
1'-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine
CID 56866262
(4aS*,8aR*)-6-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56894110

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone?
The IUPAC name of [(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone (CID 72923731) is [(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone.
What is the SMILES notation for [(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone?
The canonical SMILES for [(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone is Cn1cc(C(=O)N2CC[C@@]3(O)CCN(C(=O)C4CCCC4)C[C@H]3C2)cn1.
What is the InChIKey of [(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone?
The InChIKey is IQQXDCONFNTLFF-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-21-11-15(10-20-21)18(25)23-9-7-19(26)6-8-22(12-16(19)13-23)17(24)14-4-2-3-5-14/h10-11,14,16,26H,2-9,12-13H2,1H3/t16-,19-/m0/s1.
What are the key properties of [(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone?
[(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone has a molecular weight of 360.46 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone is sourced from PubChem (CID 72923731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).