N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide

C27H28N6O2 — CID 121393174

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cncc(Cc4ccc(N5CCCC5CO)nc4)c3)ccc12
InChIInChI=1S/C27H28N6O2/c28-26-24-5-3-19(11-21(24)7-8-30-26)15-32-27(35)22-12-20(13-29-16-22)10-18-4-6-25(31-14-18)33-9-1-2-23(33)17-34/h3-8,11-14,16,23,34H,1-2,9-10,15,17H2,(H2,28,30)(H,32,35)
InChIKeyCDKBTMZPQXYCQA-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.09
Rot. Bonds7

About N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide (PubChem CID 121393174) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide
PubChem CID121393174
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cncc(Cc4ccc(N5CCCC5CO)nc4)c3)ccc12
InChIInChI=1S/C27H28N6O2/c28-26-24-5-3-19(11-21(24)7-8-30-26)15-32-27(35)22-12-20(13-29-16-22)10-18-4-6-25(31-14-18)33-9-1-2-23(33)17-34/h3-8,11-14,16,23,34H,1-2,9-10,15,17H2,(H2,28,30)(H,32,35)
InChIKeyCDKBTMZPQXYCQA-UHFFFAOYSA-N
XLogP3.09
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide (CID 121393174) is N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide is Nc1nccc2cc(CNC(=O)c3cncc(Cc4ccc(N5CCCC5CO)nc4)c3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide?
The InChIKey is CDKBTMZPQXYCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c28-26-24-5-3-19(11-21(24)7-8-30-26)15-32-27(35)22-12-20(13-29-16-22)10-18-4-6-25(31-14-18)33-9-1-2-23(33)17-34/h3-8,11-14,16,23,34H,1-2,9-10,15,17H2,(H2,28,30)(H,32,35).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 121393174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).