3-[7-chloro-2-(3-methylimidazol-4-yl)-4-(2-pyridin-4-ylethyl)quinolin-6-yl]propanenitrile

C23H20ClN5 — CID 71216566

IUPAC3-[7-chloro-2-(3-methylimidazol-4-yl)-4-(2-pyridin-4-ylethyl)quinolin-6-yl]propanenitrile
SMILESCn1cncc1-c1cc(CCc2ccncc2)c2cc(CCC#N)c(Cl)cc2n1
InChIInChI=1S/C23H20ClN5/c1-29-15-27-14-23(29)22-12-17(5-4-16-6-9-26-10-7-16)19-11-18(3-2-8-25)20(24)13-21(19)28-22/h6-7,9-15H,2-5H2,1H3
InChIKeyTYKPBSLXPKOZLV-UHFFFAOYSA-N
MW401.90 g/mol
LogP4.93
Rot. Bonds6

About 3-[7-chloro-2-(3-methylimidazol-4-yl)-4-(2-pyridin-4-ylethyl)quinolin-6-yl]propanenitrile

3-[7-chloro-2-(3-methylimidazol-4-yl)-4-(2-pyridin-4-ylethyl)quinolin-6-yl]propanenitrile (PubChem CID 71216566) has the molecular formula C23H20ClN5 and a molecular weight of 401.90 g/mol. Its IUPAC name is 3-[7-chloro-2-(3-methylimidazol-4-yl)-4-(2-pyridin-4-ylethyl)quinolin-6-yl]propanenitrile.

Molecular Properties

Compound Name3-[7-chloro-2-(3-methylimidazol-4-yl)-4-(2-pyridin-4-ylethyl)quinolin-6-yl]propanenitrile
PubChem CID71216566
Molecular FormulaC23H20ClN5
Molecular Weight401.90 g/mol
Exact Mass401.14
IUPAC Name3-[7-chloro-2-(3-methylimidazol-4-yl)-4-(2-pyridin-4-ylethyl)quinolin-6-yl]propanenitrile
SMILESCn1cncc1-c1cc(CCc2ccncc2)c2cc(CCC#N)c(Cl)cc2n1
InChIInChI=1S/C23H20ClN5/c1-29-15-27-14-23(29)22-12-17(5-4-16-6-9-26-10-7-16)19-11-18(3-2-8-25)20(24)13-21(19)28-22/h6-7,9-15H,2-5H2,1H3
InChIKeyTYKPBSLXPKOZLV-UHFFFAOYSA-N
XLogP4.93
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-2-(3-methylimidazol-4-yl)-4-(2-pyridin-4-ylethyl)quinolin-6-yl]propanenitrile?
The IUPAC name of 3-[7-chloro-2-(3-methylimidazol-4-yl)-4-(2-pyridin-4-ylethyl)quinolin-6-yl]propanenitrile (CID 71216566) is 3-[7-chloro-2-(3-methylimidazol-4-yl)-4-(2-pyridin-4-ylethyl)quinolin-6-yl]propanenitrile.
What is the SMILES notation for 3-[7-chloro-2-(3-methylimidazol-4-yl)-4-(2-pyridin-4-ylethyl)quinolin-6-yl]propanenitrile?
The canonical SMILES for 3-[7-chloro-2-(3-methylimidazol-4-yl)-4-(2-pyridin-4-ylethyl)quinolin-6-yl]propanenitrile is Cn1cncc1-c1cc(CCc2ccncc2)c2cc(CCC#N)c(Cl)cc2n1.
What is the InChIKey of 3-[7-chloro-2-(3-methylimidazol-4-yl)-4-(2-pyridin-4-ylethyl)quinolin-6-yl]propanenitrile?
The InChIKey is TYKPBSLXPKOZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5/c1-29-15-27-14-23(29)22-12-17(5-4-16-6-9-26-10-7-16)19-11-18(3-2-8-25)20(24)13-21(19)28-22/h6-7,9-15H,2-5H2,1H3.
What are the key properties of 3-[7-chloro-2-(3-methylimidazol-4-yl)-4-(2-pyridin-4-ylethyl)quinolin-6-yl]propanenitrile?
3-[7-chloro-2-(3-methylimidazol-4-yl)-4-(2-pyridin-4-ylethyl)quinolin-6-yl]propanenitrile has a molecular weight of 401.90 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-2-(3-methylimidazol-4-yl)-4-(2-pyridin-4-ylethyl)quinolin-6-yl]propanenitrile is sourced from PubChem (CID 71216566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).