N-cyclohexyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoyl]-4-methylbenzamide

C29H38N2O2 — CID 134846553

IUPACN-cyclohexyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(C(=O)C(CC(C)C)N2CCc3ccccc3C2)C2CCCCC2)cc1
InChIInChI=1S/C29H38N2O2/c1-21(2)19-27(30-18-17-23-9-7-8-10-25(23)20-30)29(33)31(26-11-5-4-6-12-26)28(32)24-15-13-22(3)14-16-24/h7-10,13-16,21,26-27H,4-6,11-12,17-20H2,1-3H3
InChIKeyCKCUJGBWCJFVDU-UHFFFAOYSA-N
MW446.64 g/mol
LogP5.77
Rot. Bonds6

About N-cyclohexyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoyl]-4-methylbenzamide

N-cyclohexyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoyl]-4-methylbenzamide (PubChem CID 134846553) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoyl]-4-methylbenzamide
PubChem CID134846553
Molecular FormulaC29H38N2O2
Molecular Weight446.64 g/mol
Exact Mass446.29
IUPAC NameN-cyclohexyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(C(=O)C(CC(C)C)N2CCc3ccccc3C2)C2CCCCC2)cc1
InChIInChI=1S/C29H38N2O2/c1-21(2)19-27(30-18-17-23-9-7-8-10-25(23)20-30)29(33)31(26-11-5-4-6-12-26)28(32)24-15-13-22(3)14-16-24/h7-10,13-16,21,26-27H,4-6,11-12,17-20H2,1-3H3
InChIKeyCKCUJGBWCJFVDU-UHFFFAOYSA-N
XLogP5.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoyl]-4-methylbenzamide?
The IUPAC name of N-cyclohexyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoyl]-4-methylbenzamide (CID 134846553) is N-cyclohexyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoyl]-4-methylbenzamide.
What is the SMILES notation for N-cyclohexyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoyl]-4-methylbenzamide?
The canonical SMILES for N-cyclohexyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoyl]-4-methylbenzamide is Cc1ccc(C(=O)N(C(=O)C(CC(C)C)N2CCc3ccccc3C2)C2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoyl]-4-methylbenzamide?
The InChIKey is CKCUJGBWCJFVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O2/c1-21(2)19-27(30-18-17-23-9-7-8-10-25(23)20-30)29(33)31(26-11-5-4-6-12-26)28(32)24-15-13-22(3)14-16-24/h7-10,13-16,21,26-27H,4-6,11-12,17-20H2,1-3H3.
What are the key properties of N-cyclohexyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoyl]-4-methylbenzamide?
N-cyclohexyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoyl]-4-methylbenzamide has a molecular weight of 446.64 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoyl]-4-methylbenzamide is sourced from PubChem (CID 134846553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).