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

C27H29N3O2 — CID 18414312

IUPACN-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1-benzofuran-3-carboxamide
SMILESN#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3coc4ccccc34)CC1)C2
InChIInChI=1S/C27H29N3O2/c28-16-20-5-8-22-17-30(14-12-21(22)15-20)13-11-19-6-9-23(10-7-19)29-27(31)25-18-32-26-4-2-1-3-24(25)26/h1-5,8,15,18-19,23H,6-7,9-14,17H2,(H,29,31)
InChIKeyIRQYSTHNZVKKRP-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.04
Rot. Bonds5

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

N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1-benzofuran-3-carboxamide (PubChem CID 18414312) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1-benzofuran-3-carboxamide
PubChem CID18414312
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC NameN-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1-benzofuran-3-carboxamide
SMILESN#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3coc4ccccc34)CC1)C2
InChIInChI=1S/C27H29N3O2/c28-16-20-5-8-22-17-30(14-12-21(22)15-20)13-11-19-6-9-23(10-7-19)29-27(31)25-18-32-26-4-2-1-3-24(25)26/h1-5,8,15,18-19,23H,6-7,9-14,17H2,(H,29,31)
InChIKeyIRQYSTHNZVKKRP-UHFFFAOYSA-N
XLogP5.04
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide
CID 5311096
N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide
CID 11576059
N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrole-2-carboxamide
CID 122178864
N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxamide
CID 155551128
(E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 10647305
N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxamide
CID 70165058
N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide
CID 46782308
(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-naphthalen-2-ylprop-2-enamide;hydrochloride
CID 44533947
N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 12049910
(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide
CID 44533823
(E)-3-(4-bromothiophen-2-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride
CID 44534034
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide
CID 70675059

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1-benzofuran-3-carboxamide (CID 18414312) is N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1-benzofuran-3-carboxamide is N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3coc4ccccc34)CC1)C2.
What is the InChIKey of N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1-benzofuran-3-carboxamide?
The InChIKey is IRQYSTHNZVKKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c28-16-20-5-8-22-17-30(14-12-21(22)15-20)13-11-19-6-9-23(10-7-19)29-27(31)25-18-32-26-4-2-1-3-24(25)26/h1-5,8,15,18-19,23H,6-7,9-14,17H2,(H,29,31).
What are the key properties of N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1-benzofuran-3-carboxamide?
N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1-benzofuran-3-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 18414312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).