N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide

C22H32N2O2 — CID 6619107

IUPACN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)NC(C(=O)N2CCc3ccccc3C2)C(C)C)CC1
InChIInChI=1S/C22H32N2O2/c1-15(2)20(23-21(25)18-10-8-16(3)9-11-18)22(26)24-13-12-17-6-4-5-7-19(17)14-24/h4-7,15-16,18,20H,8-14H2,1-3H3,(H,23,25)
InChIKeyQSFQVPISEAZTBK-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.54
Rot. Bonds4

About N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 6619107) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID6619107
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC NameN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)NC(C(=O)N2CCc3ccccc3C2)C(C)C)CC1
InChIInChI=1S/C22H32N2O2/c1-15(2)20(23-21(25)18-10-8-16(3)9-11-18)22(26)24-13-12-17-6-4-5-7-19(17)14-24/h4-7,15-16,18,20H,8-14H2,1-3H3,(H,23,25)
InChIKeyQSFQVPISEAZTBK-UHFFFAOYSA-N
XLogP3.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 6619107) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is CC1CCC(C(=O)NC(C(=O)N2CCc3ccccc3C2)C(C)C)CC1.
What is the InChIKey of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is QSFQVPISEAZTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-15(2)20(23-21(25)18-10-8-16(3)9-11-18)22(26)24-13-12-17-6-4-5-7-19(17)14-24/h4-7,15-16,18,20H,8-14H2,1-3H3,(H,23,25).
What are the key properties of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 356.51 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 6619107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).