(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine

C58H60Cl2N4O9 — CID 159434428

IUPAC(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine
SMILESCC(C)(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1Cl.CN.CNC(=O)[C@H]1c2ccccc2C(=O)N(c2ccc(C(C)(C)C)c(Cl)c2)[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H29ClN2O4.C28H26ClNO5.CH5N/c1-29(2,3)21-11-10-18(16-22(21)30)32-26(17-9-12-23-24(15-17)36-14-13-35-23)25(27(33)31-4)19-7-5-6-8-20(19)28(32)34;1-28(2,3)20-10-9-17(15-21(20)29)30-25(16-8-11-22-23(14-16)35-13-12-34-22)24(27(32)33)18-6-4-5-7-19(18)26(30)31;1-2/h5-12,15-16,25-26H,13-14H2,1-4H3,(H,31,33);4-11,14-15,24-25H,12-13H2,1-3H3,(H,32,33);2H2,1H3/t25-,26+;24-,25+;/m00./s1
InChIKeyLRJXXBBYBSWZMW-IWFVHJIASA-N
MW1028.04 g/mol
LogP11.19
Rot. Bonds6

About (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine

(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine (PubChem CID 159434428) has the molecular formula C58H60Cl2N4O9 and a molecular weight of 1028.04 g/mol. Its IUPAC name is (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine.

Molecular Properties

Compound Name(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine
PubChem CID159434428
Molecular FormulaC58H60Cl2N4O9
Molecular Weight1028.04 g/mol
Exact Mass1026.37
IUPAC Name(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine
SMILESCC(C)(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1Cl.CN.CNC(=O)[C@H]1c2ccccc2C(=O)N(c2ccc(C(C)(C)C)c(Cl)c2)[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H29ClN2O4.C28H26ClNO5.CH5N/c1-29(2,3)21-11-10-18(16-22(21)30)32-26(17-9-12-23-24(15-17)36-14-13-35-23)25(27(33)31-4)19-7-5-6-8-20(19)28(32)34;1-28(2,3)20-10-9-17(15-21(20)29)30-25(16-8-11-22-23(14-16)35-13-12-34-22)24(27(32)33)18-6-4-5-7-19(18)26(30)31;1-2/h5-12,15-16,25-26H,13-14H2,1-4H3,(H,31,33);4-11,14-15,24-25H,12-13H2,1-3H3,(H,32,33);2H2,1H3/t25-,26+;24-,25+;/m00./s1
InChIKeyLRJXXBBYBSWZMW-IWFVHJIASA-N
XLogP11.19
TPSA169.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.04
LogP ≤ 511.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine with MolForge

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Launch Full Analysis

Related Compounds

(3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 139511315
(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 139511250
(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139511377
(3R,4R)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139511254
(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139511658
(3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139511335
2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 139511515
(3R,4R)-2-(2-chloro-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139511320
2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139511505
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139511542
(3R,4S)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 51387064
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 11256278

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine?
The IUPAC name of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine (CID 159434428) is (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine.
What is the SMILES notation for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine?
The canonical SMILES for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine is CC(C)(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1Cl.CN.CNC(=O)[C@H]1c2ccccc2C(=O)N(c2ccc(C(C)(C)C)c(Cl)c2)[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine?
The InChIKey is LRJXXBBYBSWZMW-IWFVHJIASA-N. The full InChI is InChI=1S/C29H29ClN2O4.C28H26ClNO5.CH5N/c1-29(2,3)21-11-10-18(16-22(21)30)32-26(17-9-12-23-24(15-17)36-14-13-35-23)25(27(33)31-4)19-7-5-6-8-20(19)28(32)34;1-28(2,3)20-10-9-17(15-21(20)29)30-25(16-8-11-22-23(14-16)35-13-12-34-22)24(27(32)33)18-6-4-5-7-19(18)26(30)31;1-2/h5-12,15-16,25-26H,13-14H2,1-4H3,(H,31,33);4-11,14-15,24-25H,12-13H2,1-3H3,(H,32,33);2H2,1H3/t25-,26+;24-,25+;/m00./s1.
What are the key properties of (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine?
(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine has a molecular weight of 1028.04 g/mol, XLogP of 11.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;methanamine is sourced from PubChem (CID 159434428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).