6-(azocan-1-yl)-N-quinolin-3-ylpyridine-3-carboxamide;6-chloro-N-quinolin-3-ylpyridine-3-carboxamide;quinolin-3-amine

C46H42ClN9O2 — CID 158536381

IUPAC6-(azocan-1-yl)-N-quinolin-3-ylpyridine-3-carboxamide;6-chloro-N-quinolin-3-ylpyridine-3-carboxamide;quinolin-3-amine
SMILESNc1cnc2ccccc2c1.O=C(Nc1cnc2ccccc2c1)c1ccc(Cl)nc1.O=C(Nc1cnc2ccccc2c1)c1ccc(N2CCCCCCC2)nc1
InChIInChI=1S/C22H24N4O.C15H10ClN3O.C9H8N2/c27-22(25-19-14-17-8-4-5-9-20(17)23-16-19)18-10-11-21(24-15-18)26-12-6-2-1-3-7-13-26;16-14-6-5-11(8-18-14)15(20)19-12-7-10-3-1-2-4-13(10)17-9-12;10-8-5-7-3-1-2-4-9(7)11-6-8/h4-5,8-11,14-16H,1-3,6-7,12-13H2,(H,25,27);1-9H,(H,19,20);1-6H,10H2
InChIKeyHNZKYLKUYPXKMS-UHFFFAOYSA-N
MW788.36 g/mol
LogP10.01
Rot. Bonds5

About 6-(azocan-1-yl)-N-quinolin-3-ylpyridine-3-carboxamide;6-chloro-N-quinolin-3-ylpyridine-3-carboxamide;quinolin-3-amine

6-(azocan-1-yl)-N-quinolin-3-ylpyridine-3-carboxamide;6-chloro-N-quinolin-3-ylpyridine-3-carboxamide;quinolin-3-amine (PubChem CID 158536381) has the molecular formula C46H42ClN9O2 and a molecular weight of 788.36 g/mol. Its IUPAC name is 6-(azocan-1-yl)-N-quinolin-3-ylpyridine-3-carboxamide;6-chloro-N-quinolin-3-ylpyridine-3-carboxamide;quinolin-3-amine.

Molecular Properties

Compound Name6-(azocan-1-yl)-N-quinolin-3-ylpyridine-3-carboxamide;6-chloro-N-quinolin-3-ylpyridine-3-carboxamide;quinolin-3-amine
PubChem CID158536381
Molecular FormulaC46H42ClN9O2
Molecular Weight788.36 g/mol
Exact Mass787.31
IUPAC Name6-(azocan-1-yl)-N-quinolin-3-ylpyridine-3-carboxamide;6-chloro-N-quinolin-3-ylpyridine-3-carboxamide;quinolin-3-amine
SMILESNc1cnc2ccccc2c1.O=C(Nc1cnc2ccccc2c1)c1ccc(Cl)nc1.O=C(Nc1cnc2ccccc2c1)c1ccc(N2CCCCCCC2)nc1
InChIInChI=1S/C22H24N4O.C15H10ClN3O.C9H8N2/c27-22(25-19-14-17-8-4-5-9-20(17)23-16-19)18-10-11-21(24-15-18)26-12-6-2-1-3-7-13-26;16-14-6-5-11(8-18-14)15(20)19-12-7-10-3-1-2-4-13(10)17-9-12;10-8-5-7-3-1-2-4-9(7)11-6-8/h4-5,8-11,14-16H,1-3,6-7,12-13H2,(H,25,27);1-9H,(H,19,20);1-6H,10H2
InChIKeyHNZKYLKUYPXKMS-UHFFFAOYSA-N
XLogP10.01
TPSA151.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.36
LogP ≤ 510.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(azocan-1-yl)-N-quinolin-3-ylpyridine-3-carboxamide;6-chloro-N-quinolin-3-ylpyridine-3-carboxamide;quinolin-3-amine?
The IUPAC name of 6-(azocan-1-yl)-N-quinolin-3-ylpyridine-3-carboxamide;6-chloro-N-quinolin-3-ylpyridine-3-carboxamide;quinolin-3-amine (CID 158536381) is 6-(azocan-1-yl)-N-quinolin-3-ylpyridine-3-carboxamide;6-chloro-N-quinolin-3-ylpyridine-3-carboxamide;quinolin-3-amine.
What is the SMILES notation for 6-(azocan-1-yl)-N-quinolin-3-ylpyridine-3-carboxamide;6-chloro-N-quinolin-3-ylpyridine-3-carboxamide;quinolin-3-amine?
The canonical SMILES for 6-(azocan-1-yl)-N-quinolin-3-ylpyridine-3-carboxamide;6-chloro-N-quinolin-3-ylpyridine-3-carboxamide;quinolin-3-amine is Nc1cnc2ccccc2c1.O=C(Nc1cnc2ccccc2c1)c1ccc(Cl)nc1.O=C(Nc1cnc2ccccc2c1)c1ccc(N2CCCCCCC2)nc1.
What is the InChIKey of 6-(azocan-1-yl)-N-quinolin-3-ylpyridine-3-carboxamide;6-chloro-N-quinolin-3-ylpyridine-3-carboxamide;quinolin-3-amine?
The InChIKey is HNZKYLKUYPXKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.C15H10ClN3O.C9H8N2/c27-22(25-19-14-17-8-4-5-9-20(17)23-16-19)18-10-11-21(24-15-18)26-12-6-2-1-3-7-13-26;16-14-6-5-11(8-18-14)15(20)19-12-7-10-3-1-2-4-13(10)17-9-12;10-8-5-7-3-1-2-4-9(7)11-6-8/h4-5,8-11,14-16H,1-3,6-7,12-13H2,(H,25,27);1-9H,(H,19,20);1-6H,10H2.
What are the key properties of 6-(azocan-1-yl)-N-quinolin-3-ylpyridine-3-carboxamide;6-chloro-N-quinolin-3-ylpyridine-3-carboxamide;quinolin-3-amine?
6-(azocan-1-yl)-N-quinolin-3-ylpyridine-3-carboxamide;6-chloro-N-quinolin-3-ylpyridine-3-carboxamide;quinolin-3-amine has a molecular weight of 788.36 g/mol, XLogP of 10.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azocan-1-yl)-N-quinolin-3-ylpyridine-3-carboxamide;6-chloro-N-quinolin-3-ylpyridine-3-carboxamide;quinolin-3-amine is sourced from PubChem (CID 158536381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).