N-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C24H30N2O2S — CID 22549206

IUPACN-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)NC2CCCCC2)C1c1cccs1
InChIInChI=1S/C24H30N2O2S/c1-16(2)15-26-22(20-13-8-14-29-20)21(18-11-6-7-12-19(18)24(26)28)23(27)25-17-9-4-3-5-10-17/h6-8,11-14,16-17,21-22H,3-5,9-10,15H2,1-2H3,(H,25,27)
InChIKeyYXVWRDWPQXHAHQ-UHFFFAOYSA-N
MW410.58 g/mol
LogP5.13
Rot. Bonds5

About N-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549206) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549206
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC NameN-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)NC2CCCCC2)C1c1cccs1
InChIInChI=1S/C24H30N2O2S/c1-16(2)15-26-22(20-13-8-14-29-20)21(18-11-6-7-12-19(18)24(26)28)23(27)25-17-9-4-3-5-10-17/h6-8,11-14,16-17,21-22H,3-5,9-10,15H2,1-2H3,(H,25,27)
InChIKeyYXVWRDWPQXHAHQ-UHFFFAOYSA-N
XLogP5.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549206) is N-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2C(C(=O)NC2CCCCC2)C1c1cccs1.
What is the InChIKey of N-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is YXVWRDWPQXHAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-16(2)15-26-22(20-13-8-14-29-20)21(18-11-6-7-12-19(18)24(26)28)23(27)25-17-9-4-3-5-10-17/h6-8,11-14,16-17,21-22H,3-5,9-10,15H2,1-2H3,(H,25,27).
What are the key properties of N-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 410.58 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).