methyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride

C30H32ClN3O8 — CID 70085128

IUPACmethyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccncc3)cc2c(=O)n1N1CCOCC1.Cl
InChIInChI=1S/C30H31N3O8.ClH/c1-36-24-15-20(16-25(37-2)28(24)38-3)26-22-6-5-21(41-18-19-7-9-31-10-8-19)17-23(22)29(34)33(27(26)30(35)39-4)32-11-13-40-14-12-32;/h5-10,15-17H,11-14,18H2,1-4H3;1H
InChIKeySIWKMBSZQBMBEB-UHFFFAOYSA-N
MW598.05 g/mol
LogP3.84
Rot. Bonds9

About methyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride

methyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (PubChem CID 70085128) has the molecular formula C30H32ClN3O8 and a molecular weight of 598.05 g/mol. Its IUPAC name is methyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
PubChem CID70085128
Molecular FormulaC30H32ClN3O8
Molecular Weight598.05 g/mol
Exact Mass597.19
IUPAC Namemethyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccncc3)cc2c(=O)n1N1CCOCC1.Cl
InChIInChI=1S/C30H31N3O8.ClH/c1-36-24-15-20(16-25(37-2)28(24)38-3)26-22-6-5-21(41-18-19-7-9-31-10-8-19)17-23(22)29(34)33(27(26)30(35)39-4)32-11-13-40-14-12-32;/h5-10,15-17H,11-14,18H2,1-4H3;1H
InChIKeySIWKMBSZQBMBEB-UHFFFAOYSA-N
XLogP3.84
TPSA110.58 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.05
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 2-morpholin-4-yl-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18398872
methyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
CID 18399047
methyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
CID 18399369
methyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate
CID 139824028
methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18398844
methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
CID 10210905
methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 139824014
methyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 139824002
methyl 2-(4-aminophenyl)-7-[(3-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399307
2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid
CID 139824045
methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(pyrazin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
CID 18398826
[4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride
CID 11050209

Frequently Asked Questions

What is the IUPAC name of methyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (CID 70085128) is methyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccncc3)cc2c(=O)n1N1CCOCC1.Cl.
What is the InChIKey of methyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The InChIKey is SIWKMBSZQBMBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O8.ClH/c1-36-24-15-20(16-25(37-2)28(24)38-3)26-22-6-5-21(41-18-19-7-9-31-10-8-19)17-23(22)29(34)33(27(26)30(35)39-4)32-11-13-40-14-12-32;/h5-10,15-17H,11-14,18H2,1-4H3;1H.
What are the key properties of methyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
methyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride has a molecular weight of 598.05 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 70085128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).