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

C35H35N3O5 — CID 130448975

IUPACmethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2cnoc2C(C)C)C3)c1
InChIInChI=1S/C35H35N3O5/c1-21(2)32-30(19-37-43-32)34(40)38-15-14-27-26(23-10-7-11-24(16-23)35(41)42-3)13-12-25(31(27)20-38)18-36-33(39)29-17-28(29)22-8-5-4-6-9-22/h4-13,16,19,21,28-29H,14-15,17-18,20H2,1-3H3,(H,36,39)
InChIKeyUAKDPZCZAVSPNL-UHFFFAOYSA-N
MW577.68 g/mol
LogP5.87
Rot. Bonds8

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

methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 130448975) has the molecular formula C35H35N3O5 and a molecular weight of 577.68 g/mol. Its IUPAC name is methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID130448975
Molecular FormulaC35H35N3O5
Molecular Weight577.68 g/mol
Exact Mass577.26
IUPAC Namemethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2cnoc2C(C)C)C3)c1
InChIInChI=1S/C35H35N3O5/c1-21(2)32-30(19-37-43-32)34(40)38-15-14-27-26(23-10-7-11-24(16-23)35(41)42-3)13-12-25(31(27)20-38)18-36-33(39)29-17-28(29)22-8-5-4-6-9-22/h4-13,16,19,21,28-29H,14-15,17-18,20H2,1-3H3,(H,36,39)
InChIKeyUAKDPZCZAVSPNL-UHFFFAOYSA-N
XLogP5.87
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 130448975) is methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2cnoc2C(C)C)C3)c1.
What is the InChIKey of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is UAKDPZCZAVSPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O5/c1-21(2)32-30(19-37-43-32)34(40)38-15-14-27-26(23-10-7-11-24(16-23)35(41)42-3)13-12-25(31(27)20-38)18-36-33(39)29-17-28(29)22-8-5-4-6-9-22/h4-13,16,19,21,28-29H,14-15,17-18,20H2,1-3H3,(H,36,39).
What are the key properties of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 577.68 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 130448975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).