[4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C27H29ClN6O2 — CID 118031218

IUPAC[4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESC=C(c1c(OC)nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c1Cl)N1CCCC1
InChIInChI=1S/C27H29ClN6O2/c1-16-8-10-21(17(2)30-16)27(35,23-15-29-32-33(23)4)19-9-11-22-20(14-19)25(28)24(26(31-22)36-5)18(3)34-12-6-7-13-34/h8-11,14-15,35H,3,6-7,12-13H2,1-2,4-5H3
InChIKeyDJAHBMIDJRERRI-UHFFFAOYSA-N
MW505.02 g/mol
LogP4.39
Rot. Bonds6

About [4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

[4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118031218) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
PubChem CID118031218
Molecular FormulaC27H29ClN6O2
Molecular Weight505.02 g/mol
Exact Mass504.20
IUPAC Name[4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESC=C(c1c(OC)nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c1Cl)N1CCCC1
InChIInChI=1S/C27H29ClN6O2/c1-16-8-10-21(17(2)30-16)27(35,23-15-29-32-33(23)4)19-9-11-22-20(14-19)25(28)24(26(31-22)36-5)18(3)34-12-6-7-13-34/h8-11,14-15,35H,3,6-7,12-13H2,1-2,4-5H3
InChIKeyDJAHBMIDJRERRI-UHFFFAOYSA-N
XLogP4.39
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 118031218) is [4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is C=C(c1c(OC)nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c1Cl)N1CCCC1.
What is the InChIKey of [4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is DJAHBMIDJRERRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-16-8-10-21(17(2)30-16)27(35,23-15-29-32-33(23)4)19-9-11-22-20(14-19)25(28)24(26(31-22)36-5)18(3)34-12-6-7-13-34/h8-11,14-15,35H,3,6-7,12-13H2,1-2,4-5H3.
What are the key properties of [4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
[4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 505.02 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-(1-pyrrolidin-1-ylethenyl)quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118031218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).