2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one

C29H32BrN5O3 — CID 175927807

IUPAC2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one
SMILESCn1cc(COc2ccc(Br)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)C2CCCCC2)CC3)nn1
InChIInChI=1S/C29H32BrN5O3/c1-33-16-21(31-32-33)18-38-26-12-11-24(30)23-13-14-35(28(36)19-7-3-2-4-8-19)25(27(23)26)17-34-15-20-9-5-6-10-22(20)29(34)37/h5-6,9-12,16,19,25H,2-4,7-8,13-15,17-18H2,1H3/t25-/m1/s1
InChIKeyISJJCCOCANFWHH-RUZDIDTESA-N
MW578.51 g/mol
LogP4.82
Rot. Bonds6

About 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one

2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one (PubChem CID 175927807) has the molecular formula C29H32BrN5O3 and a molecular weight of 578.51 g/mol. Its IUPAC name is 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one
PubChem CID175927807
Molecular FormulaC29H32BrN5O3
Molecular Weight578.51 g/mol
Exact Mass577.17
IUPAC Name2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one
SMILESCn1cc(COc2ccc(Br)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)C2CCCCC2)CC3)nn1
InChIInChI=1S/C29H32BrN5O3/c1-33-16-21(31-32-33)18-38-26-12-11-24(30)23-13-14-35(28(36)19-7-3-2-4-8-19)25(27(23)26)17-34-15-20-9-5-6-10-22(20)29(34)37/h5-6,9-12,16,19,25H,2-4,7-8,13-15,17-18H2,1H3/t25-/m1/s1
InChIKeyISJJCCOCANFWHH-RUZDIDTESA-N
XLogP4.82
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.51
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 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) is 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-methyltriazol-4-yl)methoxy]-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-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one is Cn1cc(COc2ccc(Br)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)C2CCCCC2)CC3)nn1.
What is the InChIKey of 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one?
The InChIKey is ISJJCCOCANFWHH-RUZDIDTESA-N. The full InChI is InChI=1S/C29H32BrN5O3/c1-33-16-21(31-32-33)18-38-26-12-11-24(30)23-13-14-35(28(36)19-7-3-2-4-8-19)25(27(23)26)17-34-15-20-9-5-6-10-22(20)29(34)37/h5-6,9-12,16,19,25H,2-4,7-8,13-15,17-18H2,1H3/t25-/m1/s1.
What are the key properties of 2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one?
2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one has a molecular weight of 578.51 g/mol, XLogP of 4.82, 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-[(1-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 175927807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).