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

C34H31N3O4 — CID 130448741

IUPACmethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2cccnc2)C3)c1
InChIInChI=1S/C34H31N3O4/c1-41-34(40)24-10-5-9-23(17-24)27-13-12-25(20-36-32(38)30-18-29(30)22-7-3-2-4-8-22)31-21-37(16-14-28(27)31)33(39)26-11-6-15-35-19-26/h2-13,15,17,19,29-30H,14,16,18,20-21H2,1H3,(H,36,38)
InChIKeySFCRBZZUFJXFCK-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.15
Rot. Bonds7

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

methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 130448741) 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-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID130448741
Molecular FormulaC34H31N3O4
Molecular Weight545.64 g/mol
Exact Mass545.23
IUPAC Namemethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2cccnc2)C3)c1
InChIInChI=1S/C34H31N3O4/c1-41-34(40)24-10-5-9-23(17-24)27-13-12-25(20-36-32(38)30-18-29(30)22-7-3-2-4-8-22)31-21-37(16-14-28(27)31)33(39)26-11-6-15-35-19-26/h2-13,15,17,19,29-30H,14,16,18,20-21H2,1H3,(H,36,38)
InChIKeySFCRBZZUFJXFCK-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

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

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Related Compounds

Netarsudil
CID 66599893
ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate
CID 53492819
Netarsudil dihydrochloride
CID 66599892
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
CID 70833120
Ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115401
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 71282961
Methyl 2-[4-[[[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411452
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate
CID 127028206
Methyl 4''-[({[1-({[5-(trifluoromethyl)pyridin-3-yl]carbonyl}amino)cyclopropyl]-carbonyl}amino)methyl]biphenyl-2-carboxylate
CID 11620238
[6,6''-Dimethyl-2''-(2-pyridin-2-yl-ethylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 11827109
Methyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 53379585
Methyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 53379691

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 130448741) is methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2cccnc2)C3)c1.
What is the InChIKey of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is SFCRBZZUFJXFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O4/c1-41-34(40)24-10-5-9-23(17-24)27-13-12-25(20-36-32(38)30-18-29(30)22-7-3-2-4-8-22)31-21-37(16-14-28(27)31)33(39)26-11-6-15-35-19-26/h2-13,15,17,19,29-30H,14,16,18,20-21H2,1H3,(H,36,38).
What are the key properties of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(pyridine-3-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-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 130448741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).