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

C28H32N4O2 — CID 155543128

IUPACN-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-7-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5C4)CC3)[nH]c12
InChIInChI=1S/C28H32N4O2/c1-34-26-4-2-3-22-16-25(31-27(22)26)28(33)30-24-9-6-19(7-10-24)11-13-32-14-12-21-8-5-20(17-29)15-23(21)18-32/h2-5,8,15-16,19,24,31H,6-7,9-14,18H2,1H3,(H,30,33)
InChIKeyIZNKMFPWASWUFC-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.79
Rot. Bonds6

About N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-7-methoxy-1H-indole-2-carboxamide

N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-7-methoxy-1H-indole-2-carboxamide (PubChem CID 155543128) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-7-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-7-methoxy-1H-indole-2-carboxamide
PubChem CID155543128
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC NameN-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-7-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5C4)CC3)[nH]c12
InChIInChI=1S/C28H32N4O2/c1-34-26-4-2-3-22-16-25(31-27(22)26)28(33)30-24-9-6-19(7-10-24)11-13-32-14-12-21-8-5-20(17-29)15-23(21)18-32/h2-5,8,15-16,19,24,31H,6-7,9-14,18H2,1H3,(H,30,33)
InChIKeyIZNKMFPWASWUFC-UHFFFAOYSA-N
XLogP4.79
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.79
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]-7-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-7-methoxy-1H-indole-2-carboxamide (CID 155543128) is N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-7-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-7-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-7-methoxy-1H-indole-2-carboxamide is COc1cccc2cc(C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5C4)CC3)[nH]c12.
What is the InChIKey of N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-7-methoxy-1H-indole-2-carboxamide?
The InChIKey is IZNKMFPWASWUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-34-26-4-2-3-22-16-25(31-27(22)26)28(33)30-24-9-6-19(7-10-24)11-13-32-14-12-21-8-5-20(17-29)15-23(21)18-32/h2-5,8,15-16,19,24,31H,6-7,9-14,18H2,1H3,(H,30,33).
What are the key properties of N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-7-methoxy-1H-indole-2-carboxamide?
N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-7-methoxy-1H-indole-2-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 4.79, 6 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]-7-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 155543128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).