cis-(1S,2R)-2-[(1S)-5-chloro-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid

C32H40ClN5O5 — CID 156770397

About cis-(1S,2R)-2-[(1S)-5-chloro-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(1S)-5-chloro-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 156770397) has the molecular formula C32H40ClN5O5 and a molecular weight of 610.16 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-5-chloro-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[(1S)-5-chloro-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 156770397
• Molecular Formula: C32H40ClN5O5
• Molecular Weight: 610.16 g/mol
• Exact Mass: 609.27
• IUPAC Name: cis-(1S,2R)-2-[(1S)-5-chloro-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: Cn1c(COc2ccc(Cl)c3c2[C@@H](CN2CC4(CC4)CC2=O)N(C(=O)[C@@H]2CCCC[C@]2(C)C(=O)O)CC3)nnc1C1CC1
• InChI: InChI=1S/C32H40ClN5O5/c1-31(30(41)42)11-4-3-5-21(31)29(40)38-14-10-20-22(33)8-9-24(43-17-25-34-35-28(36(25)2)19-6-7-19)27(20)23(38)16-37-18-32(12-13-32)15-26(37)39/h8-9,19,21,23H,3-7,10-18H2,1-2H3,(H,41,42)/t21-,23+,31-/m0/s1
• InChIKey: SFTCXSJYOFNNAK-JYTFDMTESA-N
• XLogP: 4.64
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.16
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1S)-5-chloro-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[(1S)-5-chloro-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (CID 156770397) is cis-(1S,2R)-2-[(1S)-5-chloro-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2R)-2-[(1S)-5-chloro-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2R)-2-[(1S)-5-chloro-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is Cn1c(COc2ccc(Cl)c3c2[C@@H](CN2CC4(CC4)CC2=O)N(C(=O)[C@@H]2CCCC[C@]2(C)C(=O)O)CC3)nnc1C1CC1.

What is the InChIKey of cis-(1S,2R)-2-[(1S)-5-chloro-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is SFTCXSJYOFNNAK-JYTFDMTESA-N. The full InChI is InChI=1S/C32H40ClN5O5/c1-31(30(41)42)11-4-3-5-21(31)29(40)38-14-10-20-22(33)8-9-24(43-17-25-34-35-28(36(25)2)19-6-7-19)27(20)23(38)16-37-18-32(12-13-32)15-26(37)39/h8-9,19,21,23H,3-7,10-18H2,1-2H3,(H,41,42)/t21-,23+,31-/m0/s1.

What are the key properties of cis-(1S,2R)-2-[(1S)-5-chloro-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

cis-(1S,2R)-2-[(1S)-5-chloro-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 610.16 g/mol, XLogP of 4.64, 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-[(1S)-5-chloro-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 156770397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).