(3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C27H35Cl2N5O6S — CID 118422026

IUPAC(3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN(O)C(N)CONC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2N(C)S(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H35Cl2N5O6S/c1-32(37)23(30)15-40-31-26(35)24-17-8-4-5-9-18(17)27(36)34(25(24)19-13-12-16(28)14-20(19)29)22-11-7-6-10-21(22)33(2)41(3,38)39/h4-5,8-9,12-14,21-25,37H,6-7,10-11,15,30H2,1-3H3,(H,31,35)/t21-,22-,23?,24+,25-/m0/s1
InChIKeyZQUJFOYOCZYIQI-PWTVQFPTSA-N
MW628.58 g/mol
LogP3.13
Rot. Bonds9

About (3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 118422026) has the molecular formula C27H35Cl2N5O6S and a molecular weight of 628.58 g/mol. Its IUPAC name is (3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID118422026
Molecular FormulaC27H35Cl2N5O6S
Molecular Weight628.58 g/mol
Exact Mass627.17
IUPAC Name(3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN(O)C(N)CONC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2N(C)S(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H35Cl2N5O6S/c1-32(37)23(30)15-40-31-26(35)24-17-8-4-5-9-18(17)27(36)34(25(24)19-13-12-16(28)14-20(19)29)22-11-7-6-10-21(22)33(2)41(3,38)39/h4-5,8-9,12-14,21-25,37H,6-7,10-11,15,30H2,1-3H3,(H,31,35)/t21-,22-,23?,24+,25-/m0/s1
InChIKeyZQUJFOYOCZYIQI-PWTVQFPTSA-N
XLogP3.13
TPSA145.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.58
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

(3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59478798
3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
CID 59478944
2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid
CID 118358341
(3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118588101
(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59479117
ethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate
CID 59479041
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide
CID 59478674
(3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118358372
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(4-methylsulfonylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59479148
(3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 123442013
2-[4-[[[(3S,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid
CID 59479095
(3R,4R)-N-[3-amino-4-(hydroxyamino)butan-2-yl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 130193388

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 118422026) is (3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN(O)C(N)CONC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2N(C)S(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ZQUJFOYOCZYIQI-PWTVQFPTSA-N. The full InChI is InChI=1S/C27H35Cl2N5O6S/c1-32(37)23(30)15-40-31-26(35)24-17-8-4-5-9-18(17)27(36)34(25(24)19-13-12-16(28)14-20(19)29)22-11-7-6-10-21(22)33(2)41(3,38)39/h4-5,8-9,12-14,21-25,37H,6-7,10-11,15,30H2,1-3H3,(H,31,35)/t21-,22-,23?,24+,25-/m0/s1.
What are the key properties of (3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 628.58 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[2-amino-2-[hydroxy(methyl)amino]ethoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 118422026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).