[(4aS,8aS)-7-cyclohexyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrazol-4-yl)methanone

C19H30N4O2 — CID 72883110

IUPAC[(4aS,8aS)-7-cyclohexyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@@]3(O)CCN(C4CCCCC4)C[C@H]3C2)cn1
InChIInChI=1S/C19H30N4O2/c1-21-12-15(11-20-21)18(24)23-10-8-19(25)7-9-22(13-16(19)14-23)17-5-3-2-4-6-17/h11-12,16-17,25H,2-10,13-14H2,1H3/t16-,19-/m0/s1
InChIKeyATCJDCWWAVGXJH-LPHOPBHVSA-N
MW346.48 g/mol
LogP1.65
Rot. Bonds2

About [(4aS,8aS)-7-cyclohexyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrazol-4-yl)methanone

[(4aS,8aS)-7-cyclohexyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 72883110) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is [(4aS,8aS)-7-cyclohexyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-7-cyclohexyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID72883110
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name[(4aS,8aS)-7-cyclohexyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@@]3(O)CCN(C4CCCCC4)C[C@H]3C2)cn1
InChIInChI=1S/C19H30N4O2/c1-21-12-15(11-20-21)18(24)23-10-8-19(25)7-9-22(13-16(19)14-23)17-5-3-2-4-6-17/h11-12,16-17,25H,2-10,13-14H2,1H3/t16-,19-/m0/s1
InChIKeyATCJDCWWAVGXJH-LPHOPBHVSA-N
XLogP1.65
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4aS*,8aS*)-2-(cyclobutylcarbonyl)-7-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol
CID 72881861
(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
[3-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-9-(tetrahydro-2H-pyran-4-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol
CID 74239848
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
(3R*,4R*)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol
CID 70753146
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 9225752
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 9225753
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 9225754
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 9225755
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
CID 42919961

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-7-cyclohexyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(4aS,8aS)-7-cyclohexyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrazol-4-yl)methanone (CID 72883110) is [(4aS,8aS)-7-cyclohexyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(4aS,8aS)-7-cyclohexyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(4aS,8aS)-7-cyclohexyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CC[C@@]3(O)CCN(C4CCCCC4)C[C@H]3C2)cn1.
What is the InChIKey of [(4aS,8aS)-7-cyclohexyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is ATCJDCWWAVGXJH-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-21-12-15(11-20-21)18(24)23-10-8-19(25)7-9-22(13-16(19)14-23)17-5-3-2-4-6-17/h11-12,16-17,25H,2-10,13-14H2,1H3/t16-,19-/m0/s1.
What are the key properties of [(4aS,8aS)-7-cyclohexyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrazol-4-yl)methanone?
[(4aS,8aS)-7-cyclohexyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 346.48 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-7-cyclohexyl-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 72883110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).