N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C30H37N3O3S — CID 22549508

IUPACN-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN(CCNC(=O)C1c2ccccc2C(=O)N(C2CCCC2)C1c1cccs1)Cc1ccco1
InChIInChI=1S/C30H37N3O3S/c1-2-3-17-32(21-23-12-8-19-36-23)18-16-31-29(34)27-24-13-6-7-14-25(24)30(35)33(22-10-4-5-11-22)28(27)26-15-9-20-37-26/h6-9,12-15,19-20,22,27-28H,2-5,10-11,16-18,21H2,1H3,(H,31,34)
InChIKeyWFEMJSZDVAMTCD-UHFFFAOYSA-N
MW519.71 g/mol
LogP5.98
Rot. Bonds11

About N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549508) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549508
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC NameN-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN(CCNC(=O)C1c2ccccc2C(=O)N(C2CCCC2)C1c1cccs1)Cc1ccco1
InChIInChI=1S/C30H37N3O3S/c1-2-3-17-32(21-23-12-8-19-36-23)18-16-31-29(34)27-24-13-6-7-14-25(24)30(35)33(22-10-4-5-11-22)28(27)26-15-9-20-37-26/h6-9,12-15,19-20,22,27-28H,2-5,10-11,16-18,21H2,1H3,(H,31,34)
InChIKeyWFEMJSZDVAMTCD-UHFFFAOYSA-N
XLogP5.98
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549508) is N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CCCCN(CCNC(=O)C1c2ccccc2C(=O)N(C2CCCC2)C1c1cccs1)Cc1ccco1.
What is the InChIKey of N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WFEMJSZDVAMTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-2-3-17-32(21-23-12-8-19-36-23)18-16-31-29(34)27-24-13-6-7-14-25(24)30(35)33(22-10-4-5-11-22)28(27)26-15-9-20-37-26/h6-9,12-15,19-20,22,27-28H,2-5,10-11,16-18,21H2,1H3,(H,31,34).
What are the key properties of N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 519.71 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).