[(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol

C14H23ClN4O — CID 56917877

IUPAC[(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol
SMILESOC[C@]12CCCN[C@@H]1CCN(CCn1cc(Cl)cn1)C2
InChIInChI=1S/C14H23ClN4O/c15-12-8-17-19(9-12)7-6-18-5-2-13-14(10-18,11-20)3-1-4-16-13/h8-9,13,16,20H,1-7,10-11H2/t13-,14-/m1/s1
InChIKeyJPYSOZLMCZAABE-ZIAGYGMSSA-N
MW298.82 g/mol
LogP0.97
Rot. Bonds4

About [(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol

[(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol (PubChem CID 56917877) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is [(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol
PubChem CID56917877
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name[(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol
SMILESOC[C@]12CCCN[C@@H]1CCN(CCn1cc(Cl)cn1)C2
InChIInChI=1S/C14H23ClN4O/c15-12-8-17-19(9-12)7-6-18-5-2-13-14(10-18,11-20)3-1-4-16-13/h8-9,13,16,20H,1-7,10-11H2/t13-,14-/m1/s1
InChIKeyJPYSOZLMCZAABE-ZIAGYGMSSA-N
XLogP0.97
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aS,8aS)-7-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol;dihydrochloride
CID 154918245
2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156604492
[5-[(3R)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 124758048
[(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol
CID 126441842
[(4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methanol
CID 124667692
5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137343436
4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid
CID 97206519
(5R)-9-[2-(4-chloropyrazol-1-yl)ethyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 124750783
2-(4-chloropyrazol-1-yl)ethanol
CID 7172186
[2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 137339549
2-[[1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]methyl]-1H-benzimidazole
CID 91837439
1-[2-(4-chloropyrazol-1-yl)ethyl]pyrazol-4-amine
CID 62139555

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol (CID 56917877) is [(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol is OC[C@]12CCCN[C@@H]1CCN(CCn1cc(Cl)cn1)C2.
What is the InChIKey of [(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol?
The InChIKey is JPYSOZLMCZAABE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H23ClN4O/c15-12-8-17-19(9-12)7-6-18-5-2-13-14(10-18,11-20)3-1-4-16-13/h8-9,13,16,20H,1-7,10-11H2/t13-,14-/m1/s1.
What are the key properties of [(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol?
[(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol has a molecular weight of 298.82 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 56917877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).