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

C38H41N3O3 — CID 130449318

IUPACmethyl 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(Cc2cc(C)n(C4CC4)c2C)C3)c1
InChIInChI=1S/C38H41N3O3/c1-24-18-30(25(2)41(24)31-13-14-31)22-40-17-16-33-32(27-10-7-11-28(19-27)38(43)44-3)15-12-29(36(33)23-40)21-39-37(42)35-20-34(35)26-8-5-4-6-9-26/h4-12,15,18-19,31,34-35H,13-14,16-17,20-23H2,1-3H3,(H,39,42)/t34-,35+/m0/s1
InChIKeyBQGTXXVCMUZQNF-OIDHKYIRSA-N
MW587.76 g/mol
LogP6.87
Rot. Bonds9

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

methyl 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 130449318) has the molecular formula C38H41N3O3 and a molecular weight of 587.76 g/mol. Its IUPAC name is methyl 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID130449318
Molecular FormulaC38H41N3O3
Molecular Weight587.76 g/mol
Exact Mass587.31
IUPAC Namemethyl 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(Cc2cc(C)n(C4CC4)c2C)C3)c1
InChIInChI=1S/C38H41N3O3/c1-24-18-30(25(2)41(24)31-13-14-31)22-40-17-16-33-32(27-10-7-11-28(19-27)38(43)44-3)15-12-29(36(33)23-40)21-39-37(42)35-20-34(35)26-8-5-4-6-9-26/h4-12,15,18-19,31,34-35H,13-14,16-17,20-23H2,1-3H3,(H,39,42)/t34-,35+/m0/s1
InChIKeyBQGTXXVCMUZQNF-OIDHKYIRSA-N
XLogP6.87
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 11827109
CID 11827109
CID 2468748
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CID 16010388
CID 16010388
CID 54669705
CID 54669705
CID 118917890
CID 118917890
CID 118918070
CID 118918070
CID 118928826
CID 118928826
CID 118928876
CID 118928876
CID 130446625
CID 130446625
CID 58676997
CID 58676997
CID 118917940
CID 118917940
CID 118917977
CID 118917977

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 130449318) is methyl 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(Cc2cc(C)n(C4CC4)c2C)C3)c1.
What is the InChIKey of methyl 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is BQGTXXVCMUZQNF-OIDHKYIRSA-N. The full InChI is InChI=1S/C38H41N3O3/c1-24-18-30(25(2)41(24)31-13-14-31)22-40-17-16-33-32(27-10-7-11-28(19-27)38(43)44-3)15-12-29(36(33)23-40)21-39-37(42)35-20-34(35)26-8-5-4-6-9-26/h4-12,15,18-19,31,34-35H,13-14,16-17,20-23H2,1-3H3,(H,39,42)/t34-,35+/m0/s1.
What are the key properties of methyl 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 587.76 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 130449318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).