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

C34H31N3O4 — CID 118917891

IUPACmethyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)c2ccccn2)C3)c1
InChIInChI=1S/C34H31N3O4/c1-41-34(40)24-11-7-10-23(18-24)26-14-13-25(20-36-32(38)29-19-28(29)22-8-3-2-4-9-22)30-21-37(17-15-27(26)30)33(39)31-12-5-6-16-35-31/h2-14,16,18,28-29H,15,17,19-21H2,1H3,(H,36,38)/t28-,29+/m0/s1
InChIKeyBTQQXSIZAOXKAG-URLMMPGGSA-N
MW545.64 g/mol
LogP5.15
Rot. Bonds7

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

methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 118917891) 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]-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID118917891
Molecular FormulaC34H31N3O4
Molecular Weight545.64 g/mol
Exact Mass545.23
IUPAC Namemethyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)c2ccccn2)C3)c1
InChIInChI=1S/C34H31N3O4/c1-41-34(40)24-11-7-10-23(18-24)26-14-13-25(20-36-32(38)29-19-28(29)22-8-3-2-4-9-22)30-21-37(17-15-27(26)30)33(39)31-12-5-6-16-35-31/h2-14,16,18,28-29H,15,17,19-21H2,1H3,(H,36,38)/t28-,29+/m0/s1
InChIKeyBTQQXSIZAOXKAG-URLMMPGGSA-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-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 118917891) is methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)c2ccccn2)C3)c1.
What is the InChIKey of methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is BTQQXSIZAOXKAG-URLMMPGGSA-N. The full InChI is InChI=1S/C34H31N3O4/c1-41-34(40)24-11-7-10-23(18-24)26-14-13-25(20-36-32(38)29-19-28(29)22-8-3-2-4-9-22)30-21-37(17-15-27(26)30)33(39)31-12-5-6-16-35-31/h2-14,16,18,28-29H,15,17,19-21H2,1H3,(H,36,38)/t28-,29+/m0/s1.
What are the key properties of methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridine-2-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-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 118917891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).