methyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C35H33ClN2O7 — CID 118715290

IUPACmethyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(NCc2ccc(OC)c(Cl)c2)c2cc(OCc3ccccc3)ccc2c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C35H33ClN2O7/c1-40-28-14-11-22(15-27(28)36)19-37-34-26-18-24(45-20-21-9-7-6-8-10-21)12-13-25(26)31(32(38-34)35(39)44-5)23-16-29(41-2)33(43-4)30(17-23)42-3/h6-18H,19-20H2,1-5H3,(H,37,38)
InChIKeyMOBIWKOQUPWOAA-UHFFFAOYSA-N
MW629.11 g/mol
LogP7.57
Rot. Bonds12

About methyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 118715290) has the molecular formula C35H33ClN2O7 and a molecular weight of 629.11 g/mol. Its IUPAC name is methyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID118715290
Molecular FormulaC35H33ClN2O7
Molecular Weight629.11 g/mol
Exact Mass628.20
IUPAC Namemethyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(NCc2ccc(OC)c(Cl)c2)c2cc(OCc3ccccc3)ccc2c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C35H33ClN2O7/c1-40-28-14-11-22(15-27(28)36)19-37-34-26-18-24(45-20-21-9-7-6-8-10-21)12-13-25(26)31(32(38-34)35(39)44-5)23-16-29(41-2)33(43-4)30(17-23)42-3/h6-18H,19-20H2,1-5H3,(H,37,38)
InChIKeyMOBIWKOQUPWOAA-UHFFFAOYSA-N
XLogP7.57
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.11
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 118715290) is methyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1nc(NCc2ccc(OC)c(Cl)c2)c2cc(OCc3ccccc3)ccc2c1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is MOBIWKOQUPWOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN2O7/c1-40-28-14-11-22(15-27(28)36)19-37-34-26-18-24(45-20-21-9-7-6-8-10-21)12-13-25(26)31(32(38-34)35(39)44-5)23-16-29(41-2)33(43-4)30(17-23)42-3/h6-18H,19-20H2,1-5H3,(H,37,38).
What are the key properties of methyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 629.11 g/mol, XLogP of 7.57, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 118715290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).