cis-(1S,2R)-2-[(1R)-5-chloro-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid

C30H37ClF3N5O5 — CID 166928694

About cis-(1S,2R)-2-[(1R)-5-chloro-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(1R)-5-chloro-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 166928694) has the molecular formula C30H37ClF3N5O5 and a molecular weight of 640.10 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1R)-5-chloro-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[(1R)-5-chloro-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 166928694
• Molecular Formula: C30H37ClF3N5O5
• Molecular Weight: 640.10 g/mol
• Exact Mass: 639.24
• IUPAC Name: cis-(1S,2R)-2-[(1R)-5-chloro-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: C[C@H]1CCN(CC[C@@H]2c3c(OCc4nnn(C)c4C(F)(F)F)ccc(Cl)c3CCN2C(=O)[C@@H]2CCCC[C@]2(C)C(=O)O)C1=O
• InChI: InChI=1S/C30H37ClF3N5O5/c1-17-9-13-38(26(17)40)14-11-22-24-18(10-15-39(22)27(41)19-6-4-5-12-29(19,2)28(42)43)20(31)7-8-23(24)44-16-21-25(30(32,33)34)37(3)36-35-21/h7-8,17,19,22H,4-6,9-16H2,1-3H3,(H,42,43)/t17-,19-,22+,29-/m0/s1
• InChIKey: HRZWLNAHYINXPQ-KSWBEHQISA-N
• XLogP: 5.03
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.10
LogP ≤ 5	5.03
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-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[(1R)-5-chloro-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (CID 166928694) is cis-(1S,2R)-2-[(1R)-5-chloro-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-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-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2R)-2-[(1R)-5-chloro-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is C[C@H]1CCN(CC[C@@H]2c3c(OCc4nnn(C)c4C(F)(F)F)ccc(Cl)c3CCN2C(=O)[C@@H]2CCCC[C@]2(C)C(=O)O)C1=O.

What is the InChIKey of cis-(1S,2R)-2-[(1R)-5-chloro-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is HRZWLNAHYINXPQ-KSWBEHQISA-N. The full InChI is InChI=1S/C30H37ClF3N5O5/c1-17-9-13-38(26(17)40)14-11-22-24-18(10-15-39(22)27(41)19-6-4-5-12-29(19,2)28(42)43)20(31)7-8-23(24)44-16-21-25(30(32,33)34)37(3)36-35-21/h7-8,17,19,22H,4-6,9-16H2,1-3H3,(H,42,43)/t17-,19-,22+,29-/m0/s1.

What are the key properties of cis-(1S,2R)-2-[(1R)-5-chloro-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

cis-(1S,2R)-2-[(1R)-5-chloro-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 640.10 g/mol, XLogP of 5.03, 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-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 166928694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).