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

C35H34N4O4 — CID 118917957

IUPACmethyl 3-[2-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2cn[nH]c2C2CC2)C3)c1
InChIInChI=1S/C35H34N4O4/c1-43-35(42)24-9-5-8-23(16-24)26-13-12-25(18-36-33(40)29-17-28(29)21-6-3-2-4-7-21)31-20-39(15-14-27(26)31)34(41)30-19-37-38-32(30)22-10-11-22/h2-9,12-13,16,19,22,28-29H,10-11,14-15,17-18,20H2,1H3,(H,36,40)(H,37,38)
InChIKeyWKBBRRLEOLYLDR-UHFFFAOYSA-N
MW574.68 g/mol
LogP5.36
Rot. Bonds8

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

methyl 3-[2-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 118917957) has the molecular formula C35H34N4O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is methyl 3-[2-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID118917957
Molecular FormulaC35H34N4O4
Molecular Weight574.68 g/mol
Exact Mass574.26
IUPAC Namemethyl 3-[2-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2cn[nH]c2C2CC2)C3)c1
InChIInChI=1S/C35H34N4O4/c1-43-35(42)24-9-5-8-23(16-24)26-13-12-25(18-36-33(40)29-17-28(29)21-6-3-2-4-7-21)31-20-39(15-14-27(26)31)34(41)30-19-37-38-32(30)22-10-11-22/h2-9,12-13,16,19,22,28-29H,10-11,14-15,17-18,20H2,1H3,(H,36,40)(H,37,38)
InChIKeyWKBBRRLEOLYLDR-UHFFFAOYSA-N
XLogP5.36
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[2-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 118917957) is methyl 3-[2-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2cn[nH]c2C2CC2)C3)c1.
What is the InChIKey of methyl 3-[2-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is WKBBRRLEOLYLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O4/c1-43-35(42)24-9-5-8-23(16-24)26-13-12-25(18-36-33(40)29-17-28(29)21-6-3-2-4-7-21)31-20-39(15-14-27(26)31)34(41)30-19-37-38-32(30)22-10-11-22/h2-9,12-13,16,19,22,28-29H,10-11,14-15,17-18,20H2,1H3,(H,36,40)(H,37,38).
What are the key properties of methyl 3-[2-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[2-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 574.68 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 118917957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).