cis-(1S,2R)-2-[(1R)-5-chloro-8-(5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-ylmethoxy)-7-fluoro-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid

C32H39ClFN5O5 — CID 166928205

About cis-(1S,2R)-2-[(1R)-5-chloro-8-(5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-ylmethoxy)-7-fluoro-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(1R)-5-chloro-8-(5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-ylmethoxy)-7-fluoro-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 166928205) has the molecular formula C32H39ClFN5O5 and a molecular weight of 628.15 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1R)-5-chloro-8-(5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-ylmethoxy)-7-fluoro-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[(1R)-5-chloro-8-(5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-ylmethoxy)-7-fluoro-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 166928205
• Molecular Formula: C32H39ClFN5O5
• Molecular Weight: 628.15 g/mol
• Exact Mass: 627.26
• IUPAC Name: cis-(1S,2R)-2-[(1R)-5-chloro-8-(5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-ylmethoxy)-7-fluoro-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: C[C@]1(C(=O)O)CCCC[C@H]1C(=O)N1CCc2c(Cl)cc(F)c(OCc3nnn4c3CCC4)c2[C@H]1CCN1CC2(CC2)CC1=O
• InChI: InChI=1S/C32H39ClFN5O5/c1-31(30(42)43)9-3-2-5-20(31)29(41)38-14-7-19-21(33)15-22(34)28(44-17-23-24-6-4-12-39(24)36-35-23)27(19)25(38)8-13-37-18-32(10-11-32)16-26(37)40/h15,20,25H,2-14,16-18H2,1H3,(H,42,43)/t20-,25+,31-/m0/s1
• InChIKey: CRZVRDVONPDCIP-WUNWZQPTSA-N
• XLogP: 4.71
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.15
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1R)-5-chloro-8-(5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-ylmethoxy)-7-fluoro-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[(1R)-5-chloro-8-(5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-ylmethoxy)-7-fluoro-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (CID 166928205) is cis-(1S,2R)-2-[(1R)-5-chloro-8-(5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-ylmethoxy)-7-fluoro-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2R)-2-[(1R)-5-chloro-8-(5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-ylmethoxy)-7-fluoro-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2R)-2-[(1R)-5-chloro-8-(5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-ylmethoxy)-7-fluoro-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is C[C@]1(C(=O)O)CCCC[C@H]1C(=O)N1CCc2c(Cl)cc(F)c(OCc3nnn4c3CCC4)c2[C@H]1CCN1CC2(CC2)CC1=O.

What is the InChIKey of cis-(1S,2R)-2-[(1R)-5-chloro-8-(5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-ylmethoxy)-7-fluoro-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is CRZVRDVONPDCIP-WUNWZQPTSA-N. The full InChI is InChI=1S/C32H39ClFN5O5/c1-31(30(42)43)9-3-2-5-20(31)29(41)38-14-7-19-21(33)15-22(34)28(44-17-23-24-6-4-12-39(24)36-35-23)27(19)25(38)8-13-37-18-32(10-11-32)16-26(37)40/h15,20,25H,2-14,16-18H2,1H3,(H,42,43)/t20-,25+,31-/m0/s1.

What are the key properties of cis-(1S,2R)-2-[(1R)-5-chloro-8-(5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-ylmethoxy)-7-fluoro-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

cis-(1S,2R)-2-[(1R)-5-chloro-8-(5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-ylmethoxy)-7-fluoro-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 628.15 g/mol, XLogP of 4.71, 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-[(1R)-5-chloro-8-(5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-ylmethoxy)-7-fluoro-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 166928205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).