(4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H29ClN4O2 — CID 70741958

IUPAC(4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)CCn3cc(Cl)cn3)CC[C@H]21
InChIInChI=1S/C19H29ClN4O2/c1-14(2)5-10-24-17-6-8-22(12-15(17)3-4-19(24)26)18(25)7-9-23-13-16(20)11-21-23/h11,13-15,17H,3-10,12H2,1-2H3/t15-,17+/m0/s1
InChIKeyHUVYFGLHRBLRDF-DOTOQJQBSA-N
MW380.92 g/mol
LogP2.81
Rot. Bonds6

About (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70741958) has the molecular formula C19H29ClN4O2 and a molecular weight of 380.92 g/mol. Its IUPAC name is (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70741958
Molecular FormulaC19H29ClN4O2
Molecular Weight380.92 g/mol
Exact Mass380.20
IUPAC Name(4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)CCn3cc(Cl)cn3)CC[C@H]21
InChIInChI=1S/C19H29ClN4O2/c1-14(2)5-10-24-17-6-8-22(12-15(17)3-4-19(24)26)18(25)7-9-23-13-16(20)11-21-23/h11,13-15,17H,3-10,12H2,1-2H3/t15-,17+/m0/s1
InChIKeyHUVYFGLHRBLRDF-DOTOQJQBSA-N
XLogP2.81
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

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8-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one
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CID 96404314
(2R,3R)-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1-(2-methylpropyl)-6-oxopiperidine-3-carboxamide
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3-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide
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1-methyl-4-(3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanoyl)piperazine
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70741958) is (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CCN1C(=O)CC[C@H]2CN(C(=O)CCn3cc(Cl)cn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is HUVYFGLHRBLRDF-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H29ClN4O2/c1-14(2)5-10-24-17-6-8-22(12-15(17)3-4-19(24)26)18(25)7-9-23-13-16(20)11-21-23/h11,13-15,17H,3-10,12H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 380.92 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70741958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).