methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate

C34H31N3O4 — CID 118917893

IUPACmethyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCNC3C(=O)c2ccccn2)c1
InChIInChI=1S/C34H31N3O4/c1-41-34(40)23-11-7-10-22(18-23)25-14-13-24(20-37-33(39)28-19-27(28)21-8-3-2-4-9-21)30-26(25)15-17-36-31(30)32(38)29-12-5-6-16-35-29/h2-14,16,18,27-28,31,36H,15,17,19-20H2,1H3,(H,37,39)/t27-,28+,31?/m0/s1
InChIKeyJMSZPIHOHYCLFD-IJYUDYEVSA-N
MW545.64 g/mol
LogP5.02
Rot. Bonds8

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

methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate (PubChem CID 118917893) has the molecular formula C34H31N3O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate
PubChem CID118917893
Molecular FormulaC34H31N3O4
Molecular Weight545.64 g/mol
Exact Mass545.23
IUPAC Namemethyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCNC3C(=O)c2ccccn2)c1
InChIInChI=1S/C34H31N3O4/c1-41-34(40)23-11-7-10-22(18-23)25-14-13-24(20-37-33(39)28-19-27(28)21-8-3-2-4-9-21)30-26(25)15-17-36-31(30)32(38)29-12-5-6-16-35-29/h2-14,16,18,27-28,31,36H,15,17,19-20H2,1H3,(H,37,39)/t27-,28+,31?/m0/s1
InChIKeyJMSZPIHOHYCLFD-IJYUDYEVSA-N
XLogP5.02
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate (CID 118917893) is methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCNC3C(=O)c2ccccn2)c1.
What is the InChIKey of methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate?
The InChIKey is JMSZPIHOHYCLFD-IJYUDYEVSA-N. The full InChI is InChI=1S/C34H31N3O4/c1-41-34(40)23-11-7-10-22(18-23)25-14-13-24(20-37-33(39)28-19-27(28)21-8-3-2-4-9-21)30-26(25)15-17-36-31(30)32(38)29-12-5-6-16-35-29/h2-14,16,18,27-28,31,36H,15,17,19-20H2,1H3,(H,37,39)/t27-,28+,31?/m0/s1.
What are the key properties of methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate?
methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate has a molecular weight of 545.64 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate is sourced from PubChem (CID 118917893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).