Cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate

C₃₈H₄₂BrN₅O₇ — CID 162424123

About Cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate

Cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate (PubChem CID 162424123) has the molecular formula C₃₈H₄₂BrN₅O₇ and a molecular weight of 760.69 g/mol. Its IUPAC name is cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: Cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
• PubChem CID: 162424123
• Molecular Formula: C₃₈H₄₂BrN₅O₇
• Molecular Weight: 760.69 g/mol
• Exact Mass: 759.23
• IUPAC Name: cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
• SMILES: COc1ccc(COC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCc3c(Br)ccc(OCc4nnc5ccccn45)c3[C@H]2CN2CCCC2=O)c(OC)c1
• InChI: InChI=1S/C38H42BrN5O7/c1-48-25-13-12-24(32(20-25)49-2)22-51-38(47)27-9-4-3-8-26(27)37(46)43-19-16-28-29(39)14-15-31(36(28)30(43)21-42-17-7-11-35(42)45)50-23-34-41-40-33-10-5-6-18-44(33)34/h5-6,10,12-15,18,20,26-27,30H,3-4,7-9,11,16-17,19,21-23H2,1-2H3/t26-,27+,30-/m1/s1
• InChIKey: VOXHHKRNLUDDHJ-HRHHFINDSA-N
• XLogP: 5.69
• TPSA: 124.80 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.69
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of Cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?

The IUPAC name of Cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate (CID 162424123) is cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate.

What is the SMILES notation for Cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?

The canonical SMILES for Cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate is COc1ccc(COC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCc3c(Br)ccc(OCc4nnc5ccccn45)c3[C@H]2CN2CCCC2=O)c(OC)c1.

What is the InChIKey of Cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?

The InChIKey is VOXHHKRNLUDDHJ-HRHHFINDSA-N. The full InChI is InChI=1S/C38H42BrN5O7/c1-48-25-13-12-24(32(20-25)49-2)22-51-38(47)27-9-4-3-8-26(27)37(46)43-19-16-28-29(39)14-15-31(36(28)30(43)21-42-17-7-11-35(42)45)50-23-34-41-40-33-10-5-6-18-44(33)34/h5-6,10,12-15,18,20,26-27,30H,3-4,7-9,11,16-17,19,21-23H2,1-2H3/t26-,27+,30-/m1/s1.

What are the key properties of Cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?

Cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 760.69 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 162424123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162424123 — identifiers, structure, computed properties (public domain)

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