3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid

C33H34N4O3 — CID 130449120

IUPAC3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
SMILESCc1c(CN2CCc3c(-c4cccc(C(=O)O)c4)ccc(CNC(=O)[C@H]4C[C@H]4c4ccccc4)c3C2)ncn1C
InChIInChI=1S/C33H34N4O3/c1-21-31(35-20-36(21)2)19-37-14-13-27-26(23-9-6-10-24(15-23)33(39)40)12-11-25(30(27)18-37)17-34-32(38)29-16-28(29)22-7-4-3-5-8-22/h3-12,15,20,28-29H,13-14,16-19H2,1-2H3,(H,34,38)(H,39,40)/t28-,29-/m0/s1
InChIKeyALNGFTZFSAFFPP-VMPREFPWSA-N
MW534.66 g/mol
LogP5.07
Rot. Bonds8

About 3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid

3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (PubChem CID 130449120) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
PubChem CID130449120
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
SMILESCc1c(CN2CCc3c(-c4cccc(C(=O)O)c4)ccc(CNC(=O)[C@H]4C[C@H]4c4ccccc4)c3C2)ncn1C
InChIInChI=1S/C33H34N4O3/c1-21-31(35-20-36(21)2)19-37-14-13-27-26(23-9-6-10-24(15-23)33(39)40)12-11-25(30(27)18-37)17-34-32(38)29-16-28(29)22-7-4-3-5-8-22/h3-12,15,20,28-29H,13-14,16-19H2,1-2H3,(H,34,38)(H,39,40)/t28-,29-/m0/s1
InChIKeyALNGFTZFSAFFPP-VMPREFPWSA-N
XLogP5.07
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
The IUPAC name of 3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (CID 130449120) is 3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
The canonical SMILES for 3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is Cc1c(CN2CCc3c(-c4cccc(C(=O)O)c4)ccc(CNC(=O)[C@H]4C[C@H]4c4ccccc4)c3C2)ncn1C.
What is the InChIKey of 3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
The InChIKey is ALNGFTZFSAFFPP-VMPREFPWSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-21-31(35-20-36(21)2)19-37-14-13-27-26(23-9-6-10-24(15-23)33(39)40)12-11-25(30(27)18-37)17-34-32(38)29-16-28(29)22-7-4-3-5-8-22/h3-12,15,20,28-29H,13-14,16-19H2,1-2H3,(H,34,38)(H,39,40)/t28-,29-/m0/s1.
What are the key properties of 3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid has a molecular weight of 534.66 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is sourced from PubChem (CID 130449120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).