3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid

C30H32N4O5 — CID 163363772

IUPAC3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid
SMILESCOc1ccc(CCC(=O)N2CCc3c(cccc3C(CC(=O)O)c3cc(OC)c4c(c3)nnn4C)C2)cc1
InChIInChI=1S/C30H32N4O5/c1-33-30-26(31-32-33)15-21(16-27(30)39-3)25(17-29(36)37)24-6-4-5-20-18-34(14-13-23(20)24)28(35)12-9-19-7-10-22(38-2)11-8-19/h4-8,10-11,15-16,25H,9,12-14,17-18H2,1-3H3,(H,36,37)
InChIKeyFESKZDDCMRNIOH-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.11
Rot. Bonds9

About 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid

3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid (PubChem CID 163363772) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid
PubChem CID163363772
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid
SMILESCOc1ccc(CCC(=O)N2CCc3c(cccc3C(CC(=O)O)c3cc(OC)c4c(c3)nnn4C)C2)cc1
InChIInChI=1S/C30H32N4O5/c1-33-30-26(31-32-33)15-21(16-27(30)39-3)25(17-29(36)37)24-6-4-5-20-18-34(14-13-23(20)24)28(35)12-9-19-7-10-22(38-2)11-8-19/h4-8,10-11,15-16,25H,9,12-14,17-18H2,1-3H3,(H,36,37)
InChIKeyFESKZDDCMRNIOH-UHFFFAOYSA-N
XLogP4.11
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid?
The IUPAC name of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid (CID 163363772) is 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid.
What is the SMILES notation for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid?
The canonical SMILES for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid is COc1ccc(CCC(=O)N2CCc3c(cccc3C(CC(=O)O)c3cc(OC)c4c(c3)nnn4C)C2)cc1.
What is the InChIKey of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid?
The InChIKey is FESKZDDCMRNIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-33-30-26(31-32-33)15-21(16-27(30)39-3)25(17-29(36)37)24-6-4-5-20-18-34(14-13-23(20)24)28(35)12-9-19-7-10-22(38-2)11-8-19/h4-8,10-11,15-16,25H,9,12-14,17-18H2,1-3H3,(H,36,37).
What are the key properties of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid?
3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid has a molecular weight of 528.61 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid is sourced from PubChem (CID 163363772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).