[(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

C14H25Cl3N4O — CID 154918245

IUPAC[(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
SMILESCl.Cl.OC[C@]12CCCN[C@@H]1CN(CCn1cc(Cl)cn1)CC2
InChIInChI=1S/C14H23ClN4O.2ClH/c15-12-8-17-19(9-12)7-6-18-5-3-14(11-20)2-1-4-16-13(14)10-18;;/h8-9,13,16,20H,1-7,10-11H2;2*1H/t13-,14-;;/m1../s1
InChIKeyHSWOSQAZHQUJAU-KFWOVWKUSA-N
MW371.74 g/mol
LogP1.82
Rot. Bonds4

About [(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

[(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 (PubChem CID 154918245) has the molecular formula C14H25Cl3N4O and a molecular weight of 371.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID154918245
Molecular FormulaC14H25Cl3N4O
Molecular Weight371.74 g/mol
Exact Mass370.11
IUPAC Name[(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
SMILESCl.Cl.OC[C@]12CCCN[C@@H]1CN(CCn1cc(Cl)cn1)CC2
InChIInChI=1S/C14H23ClN4O.2ClH/c15-12-8-17-19(9-12)7-6-18-5-3-14(11-20)2-1-4-16-13(14)10-18;;/h8-9,13,16,20H,1-7,10-11H2;2*1H/t13-,14-;;/m1../s1
InChIKeyHSWOSQAZHQUJAU-KFWOVWKUSA-N
XLogP1.82
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cl.Cl.OC[C@]12CCCN[C@@H]1CN(CCn1cc(Cl)cn1)CC2.
What is the InChIKey of [(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?
The InChIKey is HSWOSQAZHQUJAU-KFWOVWKUSA-N. The full InChI is InChI=1S/C14H23ClN4O.2ClH/c15-12-8-17-19(9-12)7-6-18-5-3-14(11-20)2-1-4-16-13(14)10-18;;/h8-9,13,16,20H,1-7,10-11H2;2*1H/t13-,14-;;/m1../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 371.74 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 154918245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).