(S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol

C23H27ClN6O2 — CID 138805839

IUPAC(S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc([C@@](O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1CC(C)C
InChIInChI=1S/C23H27ClN6O2/c1-13(2)9-17-21(24)16-10-15(7-8-18(16)27-22(17)32-6)23(31,20-12-26-28-30(20)5)19-11-25-14(3)29(19)4/h7-8,10-13,31H,9H2,1-6H3/t23-/m0/s1
InChIKeyILDWWDUAUOFPRU-QHCPKHFHSA-N
MW454.96 g/mol
LogP3.55
Rot. Bonds6

About (S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol

(S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (PubChem CID 138805839) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is (S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
PubChem CID138805839
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name(S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc([C@@](O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1CC(C)C
InChIInChI=1S/C23H27ClN6O2/c1-13(2)9-17-21(24)16-10-15(7-8-18(16)27-22(17)32-6)23(31,20-12-26-28-30(20)5)19-11-25-14(3)29(19)4/h7-8,10-13,31H,9H2,1-6H3/t23-/m0/s1
InChIKeyILDWWDUAUOFPRU-QHCPKHFHSA-N
XLogP3.55
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of (S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (CID 138805839) is (S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for (S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for (S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc([C@@](O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1CC(C)C.
What is the InChIKey of (S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is ILDWWDUAUOFPRU-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-13(2)9-17-21(24)16-10-15(7-8-18(16)27-22(17)32-6)23(31,20-12-26-28-30(20)5)19-11-25-14(3)29(19)4/h7-8,10-13,31H,9H2,1-6H3/t23-/m0/s1.
What are the key properties of (S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
(S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 454.96 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[4-chloro-2-methoxy-3-(2-methylpropyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 138805839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).