N-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C30H28Cl2N4O5S — CID 166354073

IUPACN-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC1(C2CC2)NC(=O)N(c2cccc(CNC(=O)C3Cc4ccccc4CN3S(=O)(=O)c3c(Cl)cccc3Cl)c2)C1=O
InChIInChI=1S/C30H28Cl2N4O5S/c1-30(21-12-13-21)28(38)36(29(39)34-30)22-9-4-6-18(14-22)16-33-27(37)25-15-19-7-2-3-8-20(19)17-35(25)42(40,41)26-23(31)10-5-11-24(26)32/h2-11,14,21,25H,12-13,15-17H2,1H3,(H,33,37)(H,34,39)
InChIKeyNGYJIECHMSAQKO-UHFFFAOYSA-N
MW627.55 g/mol
LogP4.65
Rot. Bonds7

About N-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 166354073) has the molecular formula C30H28Cl2N4O5S and a molecular weight of 627.55 g/mol. Its IUPAC name is N-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID166354073
Molecular FormulaC30H28Cl2N4O5S
Molecular Weight627.55 g/mol
Exact Mass626.12
IUPAC NameN-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC1(C2CC2)NC(=O)N(c2cccc(CNC(=O)C3Cc4ccccc4CN3S(=O)(=O)c3c(Cl)cccc3Cl)c2)C1=O
InChIInChI=1S/C30H28Cl2N4O5S/c1-30(21-12-13-21)28(38)36(29(39)34-30)22-9-4-6-18(14-22)16-33-27(37)25-15-19-7-2-3-8-20(19)17-35(25)42(40,41)26-23(31)10-5-11-24(26)32/h2-11,14,21,25H,12-13,15-17H2,1H3,(H,33,37)(H,34,39)
InChIKeyNGYJIECHMSAQKO-UHFFFAOYSA-N
XLogP4.65
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.55
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091394
(3R)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2082512
1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 166345544
methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate
CID 155157670
(3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075507
N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4082054
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
(3R)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075288
5-cyclopropyl-5-methyl-3-[3-[[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]methyl]phenyl]imidazolidine-2,4-dione
CID 120972799
methyl 3-(2-bromophenyl)-2-[[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate
CID 166353943
(3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40816785
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 43008066

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 166354073) is N-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC1(C2CC2)NC(=O)N(c2cccc(CNC(=O)C3Cc4ccccc4CN3S(=O)(=O)c3c(Cl)cccc3Cl)c2)C1=O.
What is the InChIKey of N-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is NGYJIECHMSAQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O5S/c1-30(21-12-13-21)28(38)36(29(39)34-30)22-9-4-6-18(14-22)16-33-27(37)25-15-19-7-2-3-8-20(19)17-35(25)42(40,41)26-23(31)10-5-11-24(26)32/h2-11,14,21,25H,12-13,15-17H2,1H3,(H,33,37)(H,34,39).
What are the key properties of N-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 627.55 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 166354073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).