cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate

C40H48BrN5O7 — CID 170098932

About cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate

cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate (PubChem CID 170098932) has the molecular formula C40H48BrN5O7 and a molecular weight of 790.76 g/mol. Its IUPAC name is cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
• PubChem CID: 170098932
• Molecular Formula: C40H48BrN5O7
• Molecular Weight: 790.76 g/mol
• Exact Mass: 789.27
• IUPAC Name: cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
• SMILES: COc1ccc(COC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCc3c(Br)ccc(OC(C)/C(N)=C/N(C)N)c3[C@H]2CN2Cc3ccccc3C2=O)c(OC)c1
• InChI: InChI=1S/C40H48BrN5O7/c1-24(33(42)21-44(2)43)53-35-16-15-32(41)31-17-18-46(34(37(31)35)22-45-20-25-9-5-6-10-28(25)38(45)47)39(48)29-11-7-8-12-30(29)40(49)52-23-26-13-14-27(50-3)19-36(26)51-4/h5-6,9-10,13-16,19,21,24,29-30,34H,7-8,11-12,17-18,20,22-23,42-43H2,1-4H3/b33-21-/t24?,29-,30+,34-/m1/s1
• InChIKey: MWEARJDYBUKHRO-HUAHQVDFSA-N
• XLogP: 5.47
• TPSA: 149.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.76
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?

The IUPAC name of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate (CID 170098932) is cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-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)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?

The canonical SMILES for cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate is COc1ccc(COC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCc3c(Br)ccc(OC(C)/C(N)=C/N(C)N)c3[C@H]2CN2Cc3ccccc3C2=O)c(OC)c1.

What is the InChIKey of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?

The InChIKey is MWEARJDYBUKHRO-HUAHQVDFSA-N. The full InChI is InChI=1S/C40H48BrN5O7/c1-24(33(42)21-44(2)43)53-35-16-15-32(41)31-17-18-46(34(37(31)35)22-45-20-25-9-5-6-10-28(25)38(45)47)39(48)29-11-7-8-12-30(29)40(49)52-23-26-13-14-27(50-3)19-36(26)51-4/h5-6,9-10,13-16,19,21,24,29-30,34H,7-8,11-12,17-18,20,22-23,42-43H2,1-4H3/b33-21-/t24?,29-,30+,34-/m1/s1.

What are the key properties of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?

cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 790.76 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 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)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 170098932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).