N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C22H26N2O2S — CID 3502744

IUPACN-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)NC2CCCCCC2)C1c1cccs1
InChIInChI=1S/C22H26N2O2S/c1-24-20(18-13-8-14-27-18)19(16-11-6-7-12-17(16)22(24)26)21(25)23-15-9-4-2-3-5-10-15/h6-8,11-15,19-20H,2-5,9-10H2,1H3,(H,23,25)
InChIKeyZYEJLNVIFDVFON-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.50
Rot. Bonds3

About N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 3502744) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID3502744
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC NameN-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)NC2CCCCCC2)C1c1cccs1
InChIInChI=1S/C22H26N2O2S/c1-24-20(18-13-8-14-27-18)19(16-11-6-7-12-17(16)22(24)26)21(25)23-15-9-4-2-3-5-10-15/h6-8,11-15,19-20H,2-5,9-10H2,1H3,(H,23,25)
InChIKeyZYEJLNVIFDVFON-UHFFFAOYSA-N
XLogP4.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 3502744) is N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2C(C(=O)NC2CCCCCC2)C1c1cccs1.
What is the InChIKey of N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ZYEJLNVIFDVFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-24-20(18-13-8-14-27-18)19(16-11-6-7-12-17(16)22(24)26)21(25)23-15-9-4-2-3-5-10-15/h6-8,11-15,19-20H,2-5,9-10H2,1H3,(H,23,25).
What are the key properties of N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 382.53 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 3502744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).