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

C44H48BrN5O7 — CID 162424091

IUPACcis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
SMILESCOc1ccc(COC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCc3c(Br)ccc(O[C@H]4CCN(c5cc(C)cnn5)C4)c3[C@H]2CN2Cc3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C44H48BrN5O7/c1-27-20-40(47-46-22-27)48-18-16-31(24-48)57-38-15-14-36(45)35-17-19-50(37(41(35)38)25-49-23-28-8-4-5-9-32(28)42(49)51)43(52)33-10-6-7-11-34(33)44(53)56-26-29-12-13-30(54-2)21-39(29)55-3/h4-5,8-9,12-15,20-22,31,33-34,37H,6-7,10-11,16-19,23-26H2,1-3H3/t31-,33+,34-,37+/m0/s1
InChIKeyRDWGIVDENCWJJT-RMYTYVQQSA-N
MW838.80 g/mol
LogP6.85
Rot. Bonds11

About cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-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)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate (PubChem CID 162424091) has the molecular formula C44H48BrN5O7 and a molecular weight of 838.80 g/mol. Its IUPAC name is cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
PubChem CID162424091
Molecular FormulaC44H48BrN5O7
Molecular Weight838.80 g/mol
Exact Mass837.27
IUPAC Namecis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
SMILESCOc1ccc(COC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCc3c(Br)ccc(O[C@H]4CCN(c5cc(C)cnn5)C4)c3[C@H]2CN2Cc3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C44H48BrN5O7/c1-27-20-40(47-46-22-27)48-18-16-31(24-48)57-38-15-14-36(45)35-17-19-50(37(41(35)38)25-49-23-28-8-4-5-9-32(28)42(49)51)43(52)33-10-6-7-11-34(33)44(53)56-26-29-12-13-30(54-2)21-39(29)55-3/h4-5,8-9,12-15,20-22,31,33-34,37H,6-7,10-11,16-19,23-26H2,1-3H3/t31-,33+,34-,37+/m0/s1
InChIKeyRDWGIVDENCWJJT-RMYTYVQQSA-N
XLogP6.85
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.80
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-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)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate (CID 162424091) is cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-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)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-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)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-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(O[C@H]4CCN(c5cc(C)cnn5)C4)c3[C@H]2CN2Cc3ccccc3C2=O)c(OC)c1.
What is the InChIKey of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is RDWGIVDENCWJJT-RMYTYVQQSA-N. The full InChI is InChI=1S/C44H48BrN5O7/c1-27-20-40(47-46-22-27)48-18-16-31(24-48)57-38-15-14-36(45)35-17-19-50(37(41(35)38)25-49-23-28-8-4-5-9-32(28)42(49)51)43(52)33-10-6-7-11-34(33)44(53)56-26-29-12-13-30(54-2)21-39(29)55-3/h4-5,8-9,12-15,20-22,31,33-34,37H,6-7,10-11,16-19,23-26H2,1-3H3/t31-,33+,34-,37+/m0/s1.
What are the key properties of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-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)-5-bromo-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 838.80 g/mol, XLogP of 6.85, 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-8-[(3S)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 162424091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).