methyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate

C33H34N2O4 — CID 126718836

IUPACmethyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)CC3CCCC3)nccc2c1
InChIInChI=1S/C33H34N2O4/c1-22-18-26(13-15-30(22)38-2)25-10-8-24(9-11-25)21-35(31(36)19-23-6-4-5-7-23)32-29-14-12-28(33(37)39-3)20-27(29)16-17-34-32/h8-18,20,23H,4-7,19,21H2,1-3H3
InChIKeyRNAOYZZGUTVKIV-UHFFFAOYSA-N
MW522.65 g/mol
LogP7.12
Rot. Bonds8

About methyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate

methyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718836) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is methyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718836
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Namemethyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)CC3CCCC3)nccc2c1
InChIInChI=1S/C33H34N2O4/c1-22-18-26(13-15-30(22)38-2)25-10-8-24(9-11-25)21-35(31(36)19-23-6-4-5-7-23)32-29-14-12-28(33(37)39-3)20-27(29)16-17-34-32/h8-18,20,23H,4-7,19,21H2,1-3H3
InChIKeyRNAOYZZGUTVKIV-UHFFFAOYSA-N
XLogP7.12
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate with MolForge

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Related Compounds

(3-Methoxynaphthalen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 9325257
3-methoxy-N-(4-methyl-2-pyridyl)-2-naphthamide
CID 16391032
3-methoxy-N-(5-methyl-2-pyridinyl)-2-naphthalenecarboxamide
CID 16391033
3-ethoxy-N-pyridin-2-ylnaphthalene-2-carboxamide
CID 5302933
N-methyl-6-[[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide
CID 145351784
N-(7-(5-methoxy-2-methylphenyl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 68095312
N-[7-(5-fluoro-2-methoxyphenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115844
3-(4-Methoxy-1-naphthyl)-1-[4-(2-pyridinyl)piperazino]-2-propen-1-one
CID 6003822
1-{4-[(4-Isopropylphenoxy)methyl]benzoyl}-4-pyridin-2-ylpiperazine
CID 3238604
2-(7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-(pyridin-2-yl)propanamide
CID 3765426
N-[5-(4-Methoxyphenyl)pyridin-2-yl]benzamide
CID 24949559
2-(6-methoxynaphthalen-2-yl)-N-(4-methylpyridin-2-yl)propanamide
CID 42919272

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718836) is methyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)CC3CCCC3)nccc2c1.
What is the InChIKey of methyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is RNAOYZZGUTVKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-22-18-26(13-15-30(22)38-2)25-10-8-24(9-11-25)21-35(31(36)19-23-6-4-5-7-23)32-29-14-12-28(33(37)39-3)20-27(29)16-17-34-32/h8-18,20,23H,4-7,19,21H2,1-3H3.
What are the key properties of methyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
methyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-cyclopentylacetyl)-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).