methyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C33H32N4O6 — CID 139841602

IUPACmethyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(NCc2ccnc(C)c2)c2cc(OCc3ccccn3)ccc2c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C33H32N4O6/c1-20-14-21(11-13-34-20)18-36-32-26-17-24(43-19-23-8-6-7-12-35-23)9-10-25(26)29(30(37-32)33(38)42-5)22-15-27(39-2)31(41-4)28(16-22)40-3/h6-17H,18-19H2,1-5H3,(H,36,37)
InChIKeyXQIVBJNFJYUKJY-UHFFFAOYSA-N
MW580.64 g/mol
LogP6.00
Rot. Bonds11

About methyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 139841602) has the molecular formula C33H32N4O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is methyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID139841602
Molecular FormulaC33H32N4O6
Molecular Weight580.64 g/mol
Exact Mass580.23
IUPAC Namemethyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(NCc2ccnc(C)c2)c2cc(OCc3ccccn3)ccc2c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C33H32N4O6/c1-20-14-21(11-13-34-20)18-36-32-26-17-24(43-19-23-8-6-7-12-35-23)9-10-25(26)29(30(37-32)33(38)42-5)22-15-27(39-2)31(41-4)28(16-22)40-3/h6-17H,18-19H2,1-5H3,(H,36,37)
InChIKeyXQIVBJNFJYUKJY-UHFFFAOYSA-N
XLogP6.00
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate with MolForge

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Related Compounds

Methyl 7-[(2-methyl-4-pyridinyl)methyl]-8-oxo-2-(pyridin-2-ylmethoxy)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride
CID 45264572
8-(4-Methyl-piperazin-1-yl)-2-(2-methyl-pyridin-4-ylmethyl)-1-oxo-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-[2,7]naphthyridine-3-carboxylic acid methyl ester
CID 44315107
Methyl 1-(4-hydroxy-1-piperidinyl)-7-(phenylmethoxy)-4-(3,4,5-trimethoxyphenyl)-3-isoquinolinecarboxylate
CID 118715291
Methyl 7-[(2-methyl-4-pyridinyl)methyl]-8-oxo-2-(pyrimidin-2-ylmethoxy)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride
CID 45260805
Methyl 7-[(2-methyl-4-pyridinyl)methyl]-8-oxo-2-(pyridin-2-ylmethylamino)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride
CID 49860443
Methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 118715289
Methyl 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 118715290
[4-(2-Pyridinyl)-1-piperazinyl]-[2-(3,4,5-trimethoxyphenyl)-4-quinolinyl]methanone
CID 2999017
Ethyl 6-(benzyloxy)-5-methoxy-1-(4-methoxyphenyl)-2-methyl-2,3-dihydro-1H-benzo[de][1,8]naphthyridine-8-carboxylate
CID 373946
7-(2-Methyl-pyridin-4-ylmethyl)-8-oxo-2-(pyridin-2-ylmethoxy)-5-(3,4,5-trimethoxy-phenyl)-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid methyl ester with 2moles of hydrochloride
CID 9894586
7-(2-Methyl-pyridin-4-ylmethyl)-8-oxo-2-(pyrimidin-2-ylmethoxy)-5-(3,4,5-trimethoxy-phenyl)-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid methyl ester; hydrochloride
CID 44314916
5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid
CID 118888004

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 139841602) is methyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1nc(NCc2ccnc(C)c2)c2cc(OCc3ccccn3)ccc2c1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is XQIVBJNFJYUKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O6/c1-20-14-21(11-13-34-20)18-36-32-26-17-24(43-19-23-8-6-7-12-35-23)9-10-25(26)29(30(37-32)33(38)42-5)22-15-27(39-2)31(41-4)28(16-22)40-3/h6-17H,18-19H2,1-5H3,(H,36,37).
What are the key properties of methyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 580.64 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-methyl-4-pyridinyl)methylamino]-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 139841602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).