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

C34H33N3O3 — CID 130448921

IUPACmethyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(Cc2ccccn2)C3)c1
InChIInChI=1S/C34H33N3O3/c1-40-34(39)25-11-7-10-24(18-25)28-14-13-26(20-36-33(38)31-19-30(31)23-8-3-2-4-9-23)32-22-37(17-15-29(28)32)21-27-12-5-6-16-35-27/h2-14,16,18,30-31H,15,17,19-22H2,1H3,(H,36,38)/t30-,31+/m1/s1
InChIKeyVKYNRWBZUOLOLF-JSOSNVBQSA-N
MW531.66 g/mol
LogP5.51
Rot. Bonds8

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

methyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 130448921) has the molecular formula C34H33N3O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is methyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID130448921
Molecular FormulaC34H33N3O3
Molecular Weight531.66 g/mol
Exact Mass531.25
IUPAC Namemethyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(Cc2ccccn2)C3)c1
InChIInChI=1S/C34H33N3O3/c1-40-34(39)25-11-7-10-24(18-25)28-14-13-26(20-36-33(38)31-19-30(31)23-8-3-2-4-9-23)32-22-37(17-15-29(28)32)21-27-12-5-6-16-35-27/h2-14,16,18,30-31H,15,17,19-22H2,1H3,(H,36,38)/t30-,31+/m1/s1
InChIKeyVKYNRWBZUOLOLF-JSOSNVBQSA-N
XLogP5.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 130448921) is methyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(Cc2ccccn2)C3)c1.
What is the InChIKey of methyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is VKYNRWBZUOLOLF-JSOSNVBQSA-N. The full InChI is InChI=1S/C34H33N3O3/c1-40-34(39)25-11-7-10-24(18-25)28-14-13-26(20-36-33(38)31-19-30(31)23-8-3-2-4-9-23)32-22-37(17-15-29(28)32)21-27-12-5-6-16-35-27/h2-14,16,18,30-31H,15,17,19-22H2,1H3,(H,36,38)/t30-,31+/m1/s1.
What are the key properties of methyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 531.66 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 130448921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).