1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone

C25H32N4O4S — CID 55345468

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone
SMILESO=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C25H32N4O4S/c30-25(28-12-9-20-5-1-2-6-21(20)19-28)18-26-23-17-22(7-8-24(23)27-10-3-4-11-27)34(31,32)29-13-15-33-16-14-29/h1-2,5-8,17,26H,3-4,9-16,18-19H2
InChIKeyBSLVBOPRHFSKHY-UHFFFAOYSA-N
MW484.62 g/mol
LogP2.30
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone (PubChem CID 55345468) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone
PubChem CID55345468
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone
SMILESO=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C25H32N4O4S/c30-25(28-12-9-20-5-1-2-6-21(20)19-28)18-26-23-17-22(7-8-24(23)27-10-3-4-11-27)34(31,32)29-13-15-33-16-14-29/h1-2,5-8,17,26H,3-4,9-16,18-19H2
InChIKeyBSLVBOPRHFSKHY-UHFFFAOYSA-N
XLogP2.30
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyanilino)ethanone
CID 55346901
1-morpholin-4-yl-2-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylanilino)ethanone
CID 55346848
methyl 2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)acetate
CID 55463879
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylanilino)ethanone
CID 25390599
N-[(4-chlorophenyl)methyl]-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)acetamide
CID 55345467
2-chloro-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 5092221
N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024471
2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 109000108
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(2-piperidin-1-ylanilino)acetamide
CID 4839885
N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 7551095
N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)butanamide
CID 4296426
2-(2-chlorophenoxy)-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 16546072

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone (CID 55345468) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone is O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone?
The InChIKey is BSLVBOPRHFSKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c30-25(28-12-9-20-5-1-2-6-21(20)19-28)18-26-23-17-22(7-8-24(23)27-10-3-4-11-27)34(31,32)29-13-15-33-16-14-29/h1-2,5-8,17,26H,3-4,9-16,18-19H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone has a molecular weight of 484.62 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone is sourced from PubChem (CID 55345468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).