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

C18H31ClN4O — CID 164632927

IUPAC[(4aR,8aS)-6-butyl-1-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
SMILESCCCCN1CC[C@@H]2N(CCn3cc(Cl)cn3)CCC[C@@]2(CO)C1
InChIInChI=1S/C18H31ClN4O/c1-2-3-7-21-9-5-17-18(14-21,15-24)6-4-8-22(17)10-11-23-13-16(19)12-20-23/h12-13,17,24H,2-11,14-15H2,1H3/t17-,18-/m0/s1
InChIKeyVASWTBDESXEUNT-ROUUACIJSA-N
MW354.93 g/mol
LogP2.49
Rot. Bonds7

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

[(4aR,8aS)-6-butyl-1-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol (PubChem CID 164632927) has the molecular formula C18H31ClN4O and a molecular weight of 354.93 g/mol. Its IUPAC name is [(4aR,8aS)-6-butyl-1-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aR,8aS)-6-butyl-1-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
PubChem CID164632927
Molecular FormulaC18H31ClN4O
Molecular Weight354.93 g/mol
Exact Mass354.22
IUPAC Name[(4aR,8aS)-6-butyl-1-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
SMILESCCCCN1CC[C@@H]2N(CCn3cc(Cl)cn3)CCC[C@@]2(CO)C1
InChIInChI=1S/C18H31ClN4O/c1-2-3-7-21-9-5-17-18(14-21,15-24)6-4-8-22(17)10-11-23-13-16(19)12-20-23/h12-13,17,24H,2-11,14-15H2,1H3/t17-,18-/m0/s1
InChIKeyVASWTBDESXEUNT-ROUUACIJSA-N
XLogP2.49
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.93
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-6-butyl-1-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aR,8aS)-6-butyl-1-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol (CID 164632927) is [(4aR,8aS)-6-butyl-1-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aR,8aS)-6-butyl-1-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aR,8aS)-6-butyl-1-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol is CCCCN1CC[C@@H]2N(CCn3cc(Cl)cn3)CCC[C@@]2(CO)C1.
What is the InChIKey of [(4aR,8aS)-6-butyl-1-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol?
The InChIKey is VASWTBDESXEUNT-ROUUACIJSA-N. The full InChI is InChI=1S/C18H31ClN4O/c1-2-3-7-21-9-5-17-18(14-21,15-24)6-4-8-22(17)10-11-23-13-16(19)12-20-23/h12-13,17,24H,2-11,14-15H2,1H3/t17-,18-/m0/s1.
What are the key properties of [(4aR,8aS)-6-butyl-1-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol?
[(4aR,8aS)-6-butyl-1-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol has a molecular weight of 354.93 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-6-butyl-1-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 164632927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).