N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C26H35N3O3S — CID 22549180

IUPACN-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCCN(C)C2CCCCC2)C1c1cccs1
InChIInChI=1S/C26H35N3O3S/c1-28(19-9-4-3-5-10-19)15-14-27-25(30)23-20-11-6-7-12-21(20)26(31)29(16-17-32-2)24(23)22-13-8-18-33-22/h6-8,11-13,18-19,23-24H,3-5,9-10,14-17H2,1-2H3,(H,27,30)
InChIKeyFZIAYLHXDRBAIJ-UHFFFAOYSA-N
MW469.65 g/mol
LogP4.06
Rot. Bonds9

About N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549180) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549180
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC NameN-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCCN(C)C2CCCCC2)C1c1cccs1
InChIInChI=1S/C26H35N3O3S/c1-28(19-9-4-3-5-10-19)15-14-27-25(30)23-20-11-6-7-12-21(20)26(31)29(16-17-32-2)24(23)22-13-8-18-33-22/h6-8,11-13,18-19,23-24H,3-5,9-10,14-17H2,1-2H3,(H,27,30)
InChIKeyFZIAYLHXDRBAIJ-UHFFFAOYSA-N
XLogP4.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549180) is N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)NCCN(C)C2CCCCC2)C1c1cccs1.
What is the InChIKey of N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is FZIAYLHXDRBAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-28(19-9-4-3-5-10-19)15-14-27-25(30)23-20-11-6-7-12-21(20)26(31)29(16-17-32-2)24(23)22-13-8-18-33-22/h6-8,11-13,18-19,23-24H,3-5,9-10,14-17H2,1-2H3,(H,27,30).
What are the key properties of N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).