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

C26H29N5O — CID 155536570

IUPACN-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESN#Cc1ccc2c(c1)CN(CCC1CCC(NC(=O)c3c[nH]c4ncccc34)CC1)CC2
InChIInChI=1S/C26H29N5O/c27-15-19-3-6-20-10-13-31(17-21(20)14-19)12-9-18-4-7-22(8-5-18)30-26(32)24-16-29-25-23(24)2-1-11-28-25/h1-3,6,11,14,16,18,22H,4-5,7-10,12-13,17H2,(H,28,29)(H,30,32)
InChIKeyVWRBBAJKLFECAM-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[2,3-b]pyridine-3-carboxamide

N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 155536570) 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[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID155536570
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[2,3-b]pyridine-3-carboxamide
SMILESN#Cc1ccc2c(c1)CN(CCC1CCC(NC(=O)c3c[nH]c4ncccc34)CC1)CC2
InChIInChI=1S/C26H29N5O/c27-15-19-3-6-20-10-13-31(17-21(20)14-19)12-9-18-4-7-22(8-5-18)30-26(32)24-16-29-25-23(24)2-1-11-28-25/h1-3,6,11,14,16,18,22H,4-5,7-10,12-13,17H2,(H,28,29)(H,30,32)
InChIKeyVWRBBAJKLFECAM-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[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 155536570) is N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is N#Cc1ccc2c(c1)CN(CCC1CCC(NC(=O)c3c[nH]c4ncccc34)CC1)CC2.
What is the InChIKey of N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is VWRBBAJKLFECAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c27-15-19-3-6-20-10-13-31(17-21(20)14-19)12-9-18-4-7-22(8-5-18)30-26(32)24-16-29-25-23(24)2-1-11-28-25/h1-3,6,11,14,16,18,22H,4-5,7-10,12-13,17H2,(H,28,29)(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[2,3-b]pyridine-3-carboxamide?
N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-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[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 155536570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).