bis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

C31H45N3O10S — CID 162308727

IUPACbis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCN1CCC[C@H]1CCNS(=O)(=O)c1ccc2c(c1)C(CC1CCCCC1)NCC2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H37N3O2S.2C4H4O4/c1-26-15-5-8-20(26)12-14-25-29(27,28)21-10-9-19-11-13-24-23(22(19)17-21)16-18-6-3-2-4-7-18;2*5-3(6)1-2-4(7)8/h9-10,17-18,20,23-25H,2-8,11-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t20-,23?;;/m0../s1
InChIKeyPVPKRGMYKDJDCF-CGIYSLPHSA-N
MW651.78 g/mol
LogP3.03
Rot. Bonds11

About bis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

bis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 162308727) has the molecular formula C31H45N3O10S and a molecular weight of 651.78 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID162308727
Molecular FormulaC31H45N3O10S
Molecular Weight651.78 g/mol
Exact Mass651.28
IUPAC Namebis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCN1CCC[C@H]1CCNS(=O)(=O)c1ccc2c(c1)C(CC1CCCCC1)NCC2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H37N3O2S.2C4H4O4/c1-26-15-5-8-20(26)12-14-25-29(27,28)21-10-9-19-11-13-24-23(22(19)17-21)16-18-6-3-2-4-7-18;2*5-3(6)1-2-4(7)8/h9-10,17-18,20,23-25H,2-8,11-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t20-,23?;;/m0../s1
InChIKeyPVPKRGMYKDJDCF-CGIYSLPHSA-N
XLogP3.03
TPSA210.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.78
LogP ≤ 53.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide with MolForge

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Related Compounds

N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride
CID 56649780
bis((E)-but-2-enedioic acid);1-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrate
CID 174700152
4-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
CID 3527050
N-[2-(1-methylpiperidin-2-yl)ethyl]naphthalene-2-sulfonamide
CID 22500529
4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
CID 59344869
2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid
CID 68687781
2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 147852794
2-chloro-5-(2-cyclopentylethylsulfamoyl)benzoic acid
CID 60734449
1-acetyl-N-(2-piperidin-3-ylethyl)-2,3-dihydroindole-6-sulfonamide;hydrochloride
CID 119979655
N-[6-[(1-methylpiperidin-4-yl)methylsulfamoyl]-2,3-dihydro-1H-inden-1-yl]cyclopentanecarboxamide
CID 110248720
N-[(1S)-6-[2-(2-methylimidazol-1-yl)ethylsulfamoyl]-2,3-dihydro-1H-inden-1-yl]cyclopentanecarboxamide
CID 95806362
4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022558

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of bis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 162308727) is bis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for bis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for bis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is CN1CCC[C@H]1CCNS(=O)(=O)c1ccc2c(c1)C(CC1CCCCC1)NCC2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is PVPKRGMYKDJDCF-CGIYSLPHSA-N. The full InChI is InChI=1S/C23H37N3O2S.2C4H4O4/c1-26-15-5-8-20(26)12-14-25-29(27,28)21-10-9-19-11-13-24-23(22(19)17-21)16-18-6-3-2-4-7-18;2*5-3(6)1-2-4(7)8/h9-10,17-18,20,23-25H,2-8,11-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t20-,23?;;/m0../s1.
What are the key properties of bis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
bis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 651.78 g/mol, XLogP of 3.03, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 162308727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).