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

C35H37ClN2O7 — CID 170244942

IUPACcis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[5-chloro-8-hydroxy-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(Cl)ccc(O)c3C2CN2Cc3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C35H37ClN2O7/c1-43-23-12-11-22(31(17-23)44-2)20-45-35(42)26-10-6-5-9-25(26)34(41)38-16-15-27-28(36)13-14-30(39)32(27)29(38)19-37-18-21-7-3-4-8-24(21)33(37)40/h3-4,7-8,11-14,17,25-26,29,39H,5-6,9-10,15-16,18-20H2,1-2H3/t25-,26+,29?/m1/s1
InChIKeyHQQWRAYNKZXDHS-SSDKUHEVSA-N
MW633.14 g/mol
LogP5.69
Rot. Bonds8

About cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[5-chloro-8-hydroxy-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-[5-chloro-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate (PubChem CID 170244942) has the molecular formula C35H37ClN2O7 and a molecular weight of 633.14 g/mol. Its IUPAC name is cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[5-chloro-8-hydroxy-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-[5-chloro-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
PubChem CID170244942
Molecular FormulaC35H37ClN2O7
Molecular Weight633.14 g/mol
Exact Mass632.23
IUPAC Namecis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[5-chloro-8-hydroxy-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(Cl)ccc(O)c3C2CN2Cc3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C35H37ClN2O7/c1-43-23-12-11-22(31(17-23)44-2)20-45-35(42)26-10-6-5-9-25(26)34(41)38-16-15-27-28(36)13-14-30(39)32(27)29(38)19-37-18-21-7-3-4-8-24(21)33(37)40/h3-4,7-8,11-14,17,25-26,29,39H,5-6,9-10,15-16,18-20H2,1-2H3/t25-,26+,29?/m1/s1
InChIKeyHQQWRAYNKZXDHS-SSDKUHEVSA-N
XLogP5.69
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.14
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[5-chloro-8-hydroxy-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-[5-chloro-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate (CID 170244942) is cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[5-chloro-8-hydroxy-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-[5-chloro-8-hydroxy-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-[5-chloro-8-hydroxy-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(Cl)ccc(O)c3C2CN2Cc3ccccc3C2=O)c(OC)c1.
What is the InChIKey of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[5-chloro-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is HQQWRAYNKZXDHS-SSDKUHEVSA-N. The full InChI is InChI=1S/C35H37ClN2O7/c1-43-23-12-11-22(31(17-23)44-2)20-45-35(42)26-10-6-5-9-25(26)34(41)38-16-15-27-28(36)13-14-30(39)32(27)29(38)19-37-18-21-7-3-4-8-24(21)33(37)40/h3-4,7-8,11-14,17,25-26,29,39H,5-6,9-10,15-16,18-20H2,1-2H3/t25-,26+,29?/m1/s1.
What are the key properties of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[5-chloro-8-hydroxy-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-[5-chloro-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 633.14 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[5-chloro-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 170244942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).