2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one

C34H37BrN4O4S — CID 175927786

IUPAC2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one
SMILESCc1ncc(C(=O)N2CC[C@H](Oc3ccc(Br)c4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)C3CCCCC3)CC4)C2)s1
InChIInChI=1S/C34H37BrN4O4S/c1-21-36-17-30(44-21)34(42)37-15-13-24(19-37)43-29-12-11-27(35)26-14-16-39(32(40)22-7-3-2-4-8-22)28(31(26)29)20-38-18-23-9-5-6-10-25(23)33(38)41/h5-6,9-12,17,22,24,28H,2-4,7-8,13-16,18-20H2,1H3/t24-,28+/m0/s1
InChIKeyQQQAEBNOVDDDJE-RBJSKKJNSA-N
MW677.67 g/mol
LogP6.17
Rot. Bonds6

About 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one

2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one (PubChem CID 175927786) has the molecular formula C34H37BrN4O4S and a molecular weight of 677.67 g/mol. Its IUPAC name is 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one
PubChem CID175927786
Molecular FormulaC34H37BrN4O4S
Molecular Weight677.67 g/mol
Exact Mass676.17
IUPAC Name2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one
SMILESCc1ncc(C(=O)N2CC[C@H](Oc3ccc(Br)c4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)C3CCCCC3)CC4)C2)s1
InChIInChI=1S/C34H37BrN4O4S/c1-21-36-17-30(44-21)34(42)37-15-13-24(19-37)43-29-12-11-27(35)26-14-16-39(32(40)22-7-3-2-4-8-22)28(31(26)29)20-38-18-23-9-5-6-10-25(23)33(38)41/h5-6,9-12,17,22,24,28H,2-4,7-8,13-16,18-20H2,1H3/t24-,28+/m0/s1
InChIKeyQQQAEBNOVDDDJE-RBJSKKJNSA-N
XLogP6.17
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.67
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

(1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598769
cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 151392923
cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170173607
2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one
CID 175927807
(1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598525
cis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175133016
(1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598499
cis-(1S,2R)-2-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 150388829
cis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 152733513
cis-(1S,2R)-2-[5-bromo-8-[(2-ethyltriazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170099011
cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
CID 162424091
(1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598465

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one (CID 175927786) is 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one is Cc1ncc(C(=O)N2CC[C@H](Oc3ccc(Br)c4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)C3CCCCC3)CC4)C2)s1.
What is the InChIKey of 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one?
The InChIKey is QQQAEBNOVDDDJE-RBJSKKJNSA-N. The full InChI is InChI=1S/C34H37BrN4O4S/c1-21-36-17-30(44-21)34(42)37-15-13-24(19-37)43-29-12-11-27(35)26-14-16-39(32(40)22-7-3-2-4-8-22)28(31(26)29)20-38-18-23-9-5-6-10-25(23)33(38)41/h5-6,9-12,17,22,24,28H,2-4,7-8,13-16,18-20H2,1H3/t24-,28+/m0/s1.
What are the key properties of 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one?
2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one has a molecular weight of 677.67 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 175927786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).