N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide

C31H29ClN6O2 — CID 11215016

IUPACN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2ccnc3ccccc23)C2CCCC2)cc1Cl
InChIInChI=1S/C31H29ClN6O2/c1-40-28-11-10-22(20-26(28)32)30-35-29(21-12-15-33-16-13-21)36-38(30)19-18-37(23-6-2-3-7-23)31(39)25-14-17-34-27-9-5-4-8-24(25)27/h4-5,8-17,20,23H,2-3,6-7,18-19H2,1H3
InChIKeyAGAIHHSWSKSHRY-UHFFFAOYSA-N
MW553.07 g/mol
LogP6.30
Rot. Bonds8

About N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide (PubChem CID 11215016) has the molecular formula C31H29ClN6O2 and a molecular weight of 553.07 g/mol. Its IUPAC name is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide
PubChem CID11215016
Molecular FormulaC31H29ClN6O2
Molecular Weight553.07 g/mol
Exact Mass552.20
IUPAC NameN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2ccnc3ccccc23)C2CCCC2)cc1Cl
InChIInChI=1S/C31H29ClN6O2/c1-40-28-11-10-22(20-26(28)32)30-35-29(21-12-15-33-16-13-21)36-38(30)19-18-37(23-6-2-3-7-23)31(39)25-14-17-34-27-9-5-4-8-24(25)27/h4-5,8-17,20,23H,2-3,6-7,18-19H2,1H3
InChIKeyAGAIHHSWSKSHRY-UHFFFAOYSA-N
XLogP6.30
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide?
The IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide (CID 11215016) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide?
The canonical SMILES for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2ccnc3ccccc23)C2CCCC2)cc1Cl.
What is the InChIKey of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide?
The InChIKey is AGAIHHSWSKSHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN6O2/c1-40-28-11-10-22(20-26(28)32)30-35-29(21-12-15-33-16-13-21)36-38(30)19-18-37(23-6-2-3-7-23)31(39)25-14-17-34-27-9-5-4-8-24(25)27/h4-5,8-17,20,23H,2-3,6-7,18-19H2,1H3.
What are the key properties of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide?
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide has a molecular weight of 553.07 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide is sourced from PubChem (CID 11215016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).