methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate

C34H31N3O4 — CID 118917977

IUPACmethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2ccncc2)C3)c1
InChIInChI=1S/C34H31N3O4/c1-41-34(40)25-9-5-8-24(18-25)27-11-10-26(20-36-32(38)30-19-29(30)22-6-3-2-4-7-22)31-21-37(17-14-28(27)31)33(39)23-12-15-35-16-13-23/h2-13,15-16,18,29-30H,14,17,19-21H2,1H3,(H,36,38)
InChIKeyCETXNPJTJLAHPK-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.15
Rot. Bonds7

About methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate

methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 118917977) has the molecular formula C34H31N3O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID118917977
Molecular FormulaC34H31N3O4
Molecular Weight545.64 g/mol
Exact Mass545.23
IUPAC Namemethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2ccncc2)C3)c1
InChIInChI=1S/C34H31N3O4/c1-41-34(40)25-9-5-8-24(18-25)27-11-10-26(20-36-32(38)30-19-29(30)22-6-3-2-4-7-22)31-21-37(17-14-28(27)31)33(39)23-12-15-35-16-13-23/h2-13,15-16,18,29-30H,14,17,19-21H2,1H3,(H,36,38)
InChIKeyCETXNPJTJLAHPK-UHFFFAOYSA-N
XLogP5.15
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 118917977) is methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2ccncc2)C3)c1.
What is the InChIKey of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is CETXNPJTJLAHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O4/c1-41-34(40)25-9-5-8-24(18-25)27-11-10-26(20-36-32(38)30-19-29(30)22-6-3-2-4-7-22)31-21-37(17-14-28(27)31)33(39)23-12-15-35-16-13-23/h2-13,15-16,18,29-30H,14,17,19-21H2,1H3,(H,36,38).
What are the key properties of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 545.64 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 118917977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).