5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide

C27H21N5O — CID 86296857

IUPAC5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1
InChIInChI=1S/C27H21N5O/c28-26(33)21-13-20(15-29-16-21)24-14-19-9-6-11-23(18-7-2-1-3-8-18)25(19)27(32-24)31-17-22-10-4-5-12-30-22/h1-16H,17H2,(H2,28,33)(H,31,32)
InChIKeyMFHKYSPYVCTDMN-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.07
Rot. Bonds6

About 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide

5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide (PubChem CID 86296857) has the molecular formula C27H21N5O and a molecular weight of 431.50 g/mol. Its IUPAC name is 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide
PubChem CID86296857
Molecular FormulaC27H21N5O
Molecular Weight431.50 g/mol
Exact Mass431.17
IUPAC Name5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1
InChIInChI=1S/C27H21N5O/c28-26(33)21-13-20(15-29-16-21)24-14-19-9-6-11-23(18-7-2-1-3-8-18)25(19)27(32-24)31-17-22-10-4-5-12-30-22/h1-16H,17H2,(H2,28,33)(H,31,32)
InChIKeyMFHKYSPYVCTDMN-UHFFFAOYSA-N
XLogP5.07
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide (CID 86296857) is 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide is NC(=O)c1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1.
What is the InChIKey of 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide?
The InChIKey is MFHKYSPYVCTDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O/c28-26(33)21-13-20(15-29-16-21)24-14-19-9-6-11-23(18-7-2-1-3-8-18)25(19)27(32-24)31-17-22-10-4-5-12-30-22/h1-16H,17H2,(H2,28,33)(H,31,32).
What are the key properties of 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide?
5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 86296857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).