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

C31H34BrN5O5 — CID 170099011

About 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

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 (PubChem CID 170099011) has the molecular formula C31H34BrN5O5 and a molecular weight of 636.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170099011
• Molecular Formula: C31H34BrN5O5
• Molecular Weight: 636.55 g/mol
• Exact Mass: 635.17
• IUPAC Name: 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
• SMILES: CCn1ncc(COc2ccc(Br)c3c2C(CN2Cc4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)n1
• InChI: InChI=1S/C31H34BrN5O5/c1-2-37-33-15-20(34-37)18-42-27-12-11-25(32)24-13-14-36(30(39)22-9-5-6-10-23(22)31(40)41)26(28(24)27)17-35-16-19-7-3-4-8-21(19)29(35)38/h3-4,7-8,11-12,15,22-23,26H,2,5-6,9-10,13-14,16-18H2,1H3,(H,40,41)/t22-,23+,26?/m1/s1
• InChIKey: NXVHFMYSGGHYKI-DBRKUKIDSA-N
• XLogP: 4.61
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.55
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCn1ncc(COc2ccc(Br)c3c2C(CN2Cc4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)n1.

What is the InChIKey of 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?

The InChIKey is NXVHFMYSGGHYKI-DBRKUKIDSA-N. The full InChI is InChI=1S/C31H34BrN5O5/c1-2-37-33-15-20(34-37)18-42-27-12-11-25(32)24-13-14-36(30(39)22-9-5-6-10-23(22)31(40)41)26(28(24)27)17-35-16-19-7-3-4-8-21(19)29(35)38/h3-4,7-8,11-12,15,22-23,26H,2,5-6,9-10,13-14,16-18H2,1H3,(H,40,41)/t22-,23+,26?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 636.55 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170099011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).