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

C18H26N4O3 — CID 72881861

IUPAC[(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
SMILESCn1cc(C(=O)N2CC[C@@]3(O)CCN(C(=O)C4CCC4)C[C@H]3C2)cn1
InChIInChI=1S/C18H26N4O3/c1-20-10-14(9-19-20)17(24)22-8-6-18(25)5-7-21(11-15(18)12-22)16(23)13-3-2-4-13/h9-10,13,15,25H,2-8,11-12H2,1H3/t15-,18-/m0/s1
InChIKeyXRNMDLKLPMFSAD-YJBOKZPZSA-N
MW346.43 g/mol
LogP0.65
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]-cyclobutylmethanone

[(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone (PubChem CID 72881861) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 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]-cyclobutylmethanone.

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]-cyclobutylmethanone
PubChem CID72881861
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name[(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
SMILESCn1cc(C(=O)N2CC[C@@]3(O)CCN(C(=O)C4CCC4)C[C@H]3C2)cn1
InChIInChI=1S/C18H26N4O3/c1-20-10-14(9-19-20)17(24)22-8-6-18(25)5-7-21(11-15(18)12-22)16(23)13-3-2-4-13/h9-10,13,15,25H,2-8,11-12H2,1H3/t15-,18-/m0/s1
InChIKeyXRNMDLKLPMFSAD-YJBOKZPZSA-N
XLogP0.65
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.65
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]-cyclobutylmethanone with MolForge

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Related Compounds

(4aS*,8aS*)-2-cyclohexyl-7-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol
CID 72883110
(4aS*,8aS*)-2-(cyclopentylcarbonyl)-7-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol
CID 72923731
(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
(3,5-Dimethylpiperidin-1-yl)-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone
CID 53626317
1-methyl-N-[[1-(1-propanoylpiperidine-3-carbonyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 56436438
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
(4aS*,8aR*)-1-(4-hydroxybutyl)-6-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56903993
(4aS*,8aR*)-1-(3-methoxypropyl)-6-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 70718619

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]-cyclobutylmethanone?
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]-cyclobutylmethanone (CID 72881861) is [(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone.
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]-cyclobutylmethanone?
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]-cyclobutylmethanone is Cn1cc(C(=O)N2CC[C@@]3(O)CCN(C(=O)C4CCC4)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]-cyclobutylmethanone?
The InChIKey is XRNMDLKLPMFSAD-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-20-10-14(9-19-20)17(24)22-8-6-18(25)5-7-21(11-15(18)12-22)16(23)13-3-2-4-13/h9-10,13,15,25H,2-8,11-12H2,1H3/t15-,18-/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]-cyclobutylmethanone?
[(4aS,8aS)-4a-hydroxy-7-(1-methylpyrazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone has a molecular weight of 346.43 g/mol, XLogP of 0.65, 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]-cyclobutylmethanone is sourced from PubChem (CID 72881861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).