[(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

C20H32N4O2 — CID 164640930

IUPAC[(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
SMILESCC(C)n1cc(CN2CC[C@]3(O)CCN(C(=O)C4CCC4)C[C@@H]3C2)cn1
InChIInChI=1S/C20H32N4O2/c1-15(2)24-12-16(10-21-24)11-22-8-6-20(26)7-9-23(14-18(20)13-22)19(25)17-4-3-5-17/h10,12,15,17-18,26H,3-9,11,13-14H2,1-2H3/t18-,20-/m0/s1
InChIKeyLRCAZPROBNQJFO-ICSRJNTNSA-N
MW360.50 g/mol
LogP2.05
Rot. Bonds4

About [(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

[(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 (PubChem CID 164640930) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID164640930
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name[(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
SMILESCC(C)n1cc(CN2CC[C@]3(O)CCN(C(=O)C4CCC4)C[C@@H]3C2)cn1
InChIInChI=1S/C20H32N4O2/c1-15(2)24-12-16(10-21-24)11-22-8-6-20(26)7-9-23(14-18(20)13-22)19(25)17-4-3-5-17/h10,12,15,17-18,26H,3-9,11,13-14H2,1-2H3/t18-,20-/m0/s1
InChIKeyLRCAZPROBNQJFO-ICSRJNTNSA-N
XLogP2.05
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 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-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
1-(cyclobutylcarbonyl)-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxamide
CID 72837602
N-cyclopropyl-1'-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4'-bipiperidine-3-carboxamide
CID 56877657
1-ethyl-4-(3-{1-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}propanoyl)piperazine
CID 72912638
3-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide
CID 45197487
3-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide
CID 45597350
(4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56888961
(4aS*,8aR*)-1-isobutyl-6-[(1-methyl-1H-pyrazol-4-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56897604
(4aS*,8aR*)-1-butyl-6-[(1-methyl-1H-pyrazol-4-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56912682
(4aS*,8aR*)-1-(3-hydroxypropyl)-6-[(1-methyl-1H-pyrazol-4-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56914189

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)n1cc(CN2CC[C@]3(O)CCN(C(=O)C4CCC4)C[C@@H]3C2)cn1.
What is the InChIKey of [(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?
The InChIKey is LRCAZPROBNQJFO-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-15(2)24-12-16(10-21-24)11-22-8-6-20(26)7-9-23(14-18(20)13-22)19(25)17-4-3-5-17/h10,12,15,17-18,26H,3-9,11,13-14H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 360.50 g/mol, XLogP of 2.05, 4 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-propan-2-ylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone is sourced from PubChem (CID 164640930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).