N-[(1-amino-4a,8a-dihydroisoquinolin-6-yl)methyl]-2-[[6-(hydroxymethyl)quinolin-3-yl]methyl]pyridine-4-carboxamide

C27H25N5O2 — CID 126539497

IUPACN-[(1-amino-4a,8a-dihydroisoquinolin-6-yl)methyl]-2-[[6-(hydroxymethyl)quinolin-3-yl]methyl]pyridine-4-carboxamide
SMILESNC1=NC=CC2C=C(CNC(=O)c3ccnc(Cc4cnc5ccc(CO)cc5c4)c3)C=CC12
InChIInChI=1S/C27H25N5O2/c28-26-24-3-1-17(9-20(24)5-8-30-26)14-32-27(34)21-6-7-29-23(13-21)12-19-11-22-10-18(16-33)2-4-25(22)31-15-19/h1-11,13,15,20,24,33H,12,14,16H2,(H2,28,30)(H,32,34)
InChIKeyLGRIWSHTPRJVOF-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.06
Rot. Bonds6

About N-[(1-amino-4a,8a-dihydroisoquinolin-6-yl)methyl]-2-[[6-(hydroxymethyl)quinolin-3-yl]methyl]pyridine-4-carboxamide

N-[(1-amino-4a,8a-dihydroisoquinolin-6-yl)methyl]-2-[[6-(hydroxymethyl)quinolin-3-yl]methyl]pyridine-4-carboxamide (PubChem CID 126539497) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[(1-amino-4a,8a-dihydroisoquinolin-6-yl)methyl]-2-[[6-(hydroxymethyl)quinolin-3-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1-amino-4a,8a-dihydroisoquinolin-6-yl)methyl]-2-[[6-(hydroxymethyl)quinolin-3-yl]methyl]pyridine-4-carboxamide
PubChem CID126539497
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC NameN-[(1-amino-4a,8a-dihydroisoquinolin-6-yl)methyl]-2-[[6-(hydroxymethyl)quinolin-3-yl]methyl]pyridine-4-carboxamide
SMILESNC1=NC=CC2C=C(CNC(=O)c3ccnc(Cc4cnc5ccc(CO)cc5c4)c3)C=CC12
InChIInChI=1S/C27H25N5O2/c28-26-24-3-1-17(9-20(24)5-8-30-26)14-32-27(34)21-6-7-29-23(13-21)12-19-11-22-10-18(16-33)2-4-25(22)31-15-19/h1-11,13,15,20,24,33H,12,14,16H2,(H2,28,30)(H,32,34)
InChIKeyLGRIWSHTPRJVOF-UHFFFAOYSA-N
XLogP3.06
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-4a,8a-dihydroisoquinolin-6-yl)methyl]-2-[[6-(hydroxymethyl)quinolin-3-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(1-amino-4a,8a-dihydroisoquinolin-6-yl)methyl]-2-[[6-(hydroxymethyl)quinolin-3-yl]methyl]pyridine-4-carboxamide (CID 126539497) is N-[(1-amino-4a,8a-dihydroisoquinolin-6-yl)methyl]-2-[[6-(hydroxymethyl)quinolin-3-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1-amino-4a,8a-dihydroisoquinolin-6-yl)methyl]-2-[[6-(hydroxymethyl)quinolin-3-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(1-amino-4a,8a-dihydroisoquinolin-6-yl)methyl]-2-[[6-(hydroxymethyl)quinolin-3-yl]methyl]pyridine-4-carboxamide is NC1=NC=CC2C=C(CNC(=O)c3ccnc(Cc4cnc5ccc(CO)cc5c4)c3)C=CC12.
What is the InChIKey of N-[(1-amino-4a,8a-dihydroisoquinolin-6-yl)methyl]-2-[[6-(hydroxymethyl)quinolin-3-yl]methyl]pyridine-4-carboxamide?
The InChIKey is LGRIWSHTPRJVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c28-26-24-3-1-17(9-20(24)5-8-30-26)14-32-27(34)21-6-7-29-23(13-21)12-19-11-22-10-18(16-33)2-4-25(22)31-15-19/h1-11,13,15,20,24,33H,12,14,16H2,(H2,28,30)(H,32,34).
What are the key properties of N-[(1-amino-4a,8a-dihydroisoquinolin-6-yl)methyl]-2-[[6-(hydroxymethyl)quinolin-3-yl]methyl]pyridine-4-carboxamide?
N-[(1-amino-4a,8a-dihydroisoquinolin-6-yl)methyl]-2-[[6-(hydroxymethyl)quinolin-3-yl]methyl]pyridine-4-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-amino-4a,8a-dihydroisoquinolin-6-yl)methyl]-2-[[6-(hydroxymethyl)quinolin-3-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 126539497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).