methyl 1-(4-hydroxypiperidin-1-yl)-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C32H34N2O7 — CID 118715291

IUPACmethyl 1-(4-hydroxypiperidin-1-yl)-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(N2CCC(O)CC2)c2cc(OCc3ccccc3)ccc2c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H34N2O7/c1-37-26-16-21(17-27(38-2)30(26)39-3)28-24-11-10-23(41-19-20-8-6-5-7-9-20)18-25(24)31(33-29(28)32(36)40-4)34-14-12-22(35)13-15-34/h5-11,16-18,22,35H,12-15,19H2,1-4H3
InChIKeyBHLXKHQZRDJKRG-UHFFFAOYSA-N
MW558.63 g/mol
LogP5.25
Rot. Bonds9

About methyl 1-(4-hydroxypiperidin-1-yl)-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 1-(4-hydroxypiperidin-1-yl)-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 118715291) has the molecular formula C32H34N2O7 and a molecular weight of 558.63 g/mol. Its IUPAC name is methyl 1-(4-hydroxypiperidin-1-yl)-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-hydroxypiperidin-1-yl)-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID118715291
Molecular FormulaC32H34N2O7
Molecular Weight558.63 g/mol
Exact Mass558.24
IUPAC Namemethyl 1-(4-hydroxypiperidin-1-yl)-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(N2CCC(O)CC2)c2cc(OCc3ccccc3)ccc2c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H34N2O7/c1-37-26-16-21(17-27(38-2)30(26)39-3)28-24-11-10-23(41-19-20-8-6-5-7-9-20)18-25(24)31(33-29(28)32(36)40-4)34-14-12-22(35)13-15-34/h5-11,16-18,22,35H,12-15,19H2,1-4H3
InChIKeyBHLXKHQZRDJKRG-UHFFFAOYSA-N
XLogP5.25
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-hydroxypiperidin-1-yl)-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 1-(4-hydroxypiperidin-1-yl)-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 118715291) is methyl 1-(4-hydroxypiperidin-1-yl)-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-(4-hydroxypiperidin-1-yl)-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-(4-hydroxypiperidin-1-yl)-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1nc(N2CCC(O)CC2)c2cc(OCc3ccccc3)ccc2c1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 1-(4-hydroxypiperidin-1-yl)-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is BHLXKHQZRDJKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O7/c1-37-26-16-21(17-27(38-2)30(26)39-3)28-24-11-10-23(41-19-20-8-6-5-7-9-20)18-25(24)31(33-29(28)32(36)40-4)34-14-12-22(35)13-15-34/h5-11,16-18,22,35H,12-15,19H2,1-4H3.
What are the key properties of methyl 1-(4-hydroxypiperidin-1-yl)-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 1-(4-hydroxypiperidin-1-yl)-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 558.63 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-hydroxypiperidin-1-yl)-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 118715291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).