4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]benzoic acid

C28H27N3O4 — CID 155133131

IUPAC4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]benzoic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(-c4ccc(C(=O)O)cc4)n3[C@H](C)Cc3ccccc3)c2C1
InChIInChI=1S/C28H27N3O4/c1-18(16-19-6-4-3-5-7-19)31-24-13-12-20-14-15-30(28(34)35-2)17-23(20)25(24)29-26(31)21-8-10-22(11-9-21)27(32)33/h3-13,18H,14-17H2,1-2H3,(H,32,33)/t18-/m1/s1
InChIKeyPAEGWVYIFMQNAV-GOSISDBHSA-N
MW469.54 g/mol
LogP5.33
Rot. Bonds5

About 4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]benzoic acid

4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]benzoic acid (PubChem CID 155133131) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]benzoic acid
PubChem CID155133131
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]benzoic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(-c4ccc(C(=O)O)cc4)n3[C@H](C)Cc3ccccc3)c2C1
InChIInChI=1S/C28H27N3O4/c1-18(16-19-6-4-3-5-7-19)31-24-13-12-20-14-15-30(28(34)35-2)17-23(20)25(24)29-26(31)21-8-10-22(11-9-21)27(32)33/h3-13,18H,14-17H2,1-2H3,(H,32,33)/t18-/m1/s1
InChIKeyPAEGWVYIFMQNAV-GOSISDBHSA-N
XLogP5.33
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]benzoic acid?
The IUPAC name of 4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]benzoic acid (CID 155133131) is 4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]benzoic acid.
What is the SMILES notation for 4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]benzoic acid?
The canonical SMILES for 4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]benzoic acid is COC(=O)N1CCc2ccc3c(nc(-c4ccc(C(=O)O)cc4)n3[C@H](C)Cc3ccccc3)c2C1.
What is the InChIKey of 4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]benzoic acid?
The InChIKey is PAEGWVYIFMQNAV-GOSISDBHSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-18(16-19-6-4-3-5-7-19)31-24-13-12-20-14-15-30(28(34)35-2)17-23(20)25(24)29-26(31)21-8-10-22(11-9-21)27(32)33/h3-13,18H,14-17H2,1-2H3,(H,32,33)/t18-/m1/s1.
What are the key properties of 4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]benzoic acid?
4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]benzoic acid has a molecular weight of 469.54 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]benzoic acid is sourced from PubChem (CID 155133131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).