N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide

C26H29N5O — CID 70165058

IUPACN-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide
SMILESN#Cc1ccc2c(c1)CN(CCC1CCC(NC(=O)c3cc4[nH]ccc4cn3)CC1)CC2
InChIInChI=1S/C26H29N5O/c27-15-19-1-4-20-9-12-31(17-22(20)13-19)11-8-18-2-5-23(6-3-18)30-26(32)25-14-24-21(16-29-25)7-10-28-24/h1,4,7,10,13-14,16,18,23,28H,2-3,5-6,8-9,11-12,17H2,(H,30,32)
InChIKeyKWODERVXXZBORD-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.17
Rot. Bonds5

About N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide

N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide (PubChem CID 70165058) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide
PubChem CID70165058
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC NameN-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide
SMILESN#Cc1ccc2c(c1)CN(CCC1CCC(NC(=O)c3cc4[nH]ccc4cn3)CC1)CC2
InChIInChI=1S/C26H29N5O/c27-15-19-1-4-20-9-12-31(17-22(20)13-19)11-8-18-2-5-23(6-3-18)30-26(32)25-14-24-21(16-29-25)7-10-28-24/h1,4,7,10,13-14,16,18,23,28H,2-3,5-6,8-9,11-12,17H2,(H,30,32)
InChIKeyKWODERVXXZBORD-UHFFFAOYSA-N
XLogP4.17
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide?
The IUPAC name of N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide (CID 70165058) is N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide.
What is the SMILES notation for N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide?
The canonical SMILES for N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide is N#Cc1ccc2c(c1)CN(CCC1CCC(NC(=O)c3cc4[nH]ccc4cn3)CC1)CC2.
What is the InChIKey of N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide?
The InChIKey is KWODERVXXZBORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c27-15-19-1-4-20-9-12-31(17-22(20)13-19)11-8-18-2-5-23(6-3-18)30-26(32)25-14-24-21(16-29-25)7-10-28-24/h1,4,7,10,13-14,16,18,23,28H,2-3,5-6,8-9,11-12,17H2,(H,30,32).
What are the key properties of N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide?
N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide is sourced from PubChem (CID 70165058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).