N-(cyclohexylmethyl)-5-[1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydroisoquinolin-7-yl]pyridine-3-carboxamide

C28H28N6O — CID 129126564

IUPACN-(cyclohexylmethyl)-5-[1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydroisoquinolin-7-yl]pyridine-3-carboxamide
SMILESO=C(NCC1CCCCC1)c1cncc(-c2ccc3c(c2)C(c2nc4ccncc4[nH]2)=NCC3)c1
InChIInChI=1S/C28H28N6O/c35-28(32-14-18-4-2-1-3-5-18)22-12-21(15-30-16-22)20-7-6-19-8-11-31-26(23(19)13-20)27-33-24-9-10-29-17-25(24)34-27/h6-7,9-10,12-13,15-18H,1-5,8,11,14H2,(H,32,35)(H,33,34)
InChIKeyRCCNJVZPOKSPFL-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.72
Rot. Bonds5

About N-(cyclohexylmethyl)-5-[1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydroisoquinolin-7-yl]pyridine-3-carboxamide

N-(cyclohexylmethyl)-5-[1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydroisoquinolin-7-yl]pyridine-3-carboxamide (PubChem CID 129126564) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-5-[1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydroisoquinolin-7-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-5-[1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydroisoquinolin-7-yl]pyridine-3-carboxamide
PubChem CID129126564
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC NameN-(cyclohexylmethyl)-5-[1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydroisoquinolin-7-yl]pyridine-3-carboxamide
SMILESO=C(NCC1CCCCC1)c1cncc(-c2ccc3c(c2)C(c2nc4ccncc4[nH]2)=NCC3)c1
InChIInChI=1S/C28H28N6O/c35-28(32-14-18-4-2-1-3-5-18)22-12-21(15-30-16-22)20-7-6-19-8-11-31-26(23(19)13-20)27-33-24-9-10-29-17-25(24)34-27/h6-7,9-10,12-13,15-18H,1-5,8,11,14H2,(H,32,35)(H,33,34)
InChIKeyRCCNJVZPOKSPFL-UHFFFAOYSA-N
XLogP4.72
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-5-[1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydroisoquinolin-7-yl]pyridine-3-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-5-[1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydroisoquinolin-7-yl]pyridine-3-carboxamide (CID 129126564) is N-(cyclohexylmethyl)-5-[1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydroisoquinolin-7-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-5-[1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydroisoquinolin-7-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-5-[1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydroisoquinolin-7-yl]pyridine-3-carboxamide is O=C(NCC1CCCCC1)c1cncc(-c2ccc3c(c2)C(c2nc4ccncc4[nH]2)=NCC3)c1.
What is the InChIKey of N-(cyclohexylmethyl)-5-[1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydroisoquinolin-7-yl]pyridine-3-carboxamide?
The InChIKey is RCCNJVZPOKSPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c35-28(32-14-18-4-2-1-3-5-18)22-12-21(15-30-16-22)20-7-6-19-8-11-31-26(23(19)13-20)27-33-24-9-10-29-17-25(24)34-27/h6-7,9-10,12-13,15-18H,1-5,8,11,14H2,(H,32,35)(H,33,34).
What are the key properties of N-(cyclohexylmethyl)-5-[1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydroisoquinolin-7-yl]pyridine-3-carboxamide?
N-(cyclohexylmethyl)-5-[1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydroisoquinolin-7-yl]pyridine-3-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-5-[1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydroisoquinolin-7-yl]pyridine-3-carboxamide is sourced from PubChem (CID 129126564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).