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

C29H29N3O4 — CID 164806834

IUPAC2-[4-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]acetic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(-c4ccc(CC(=O)O)cc4)n3[C@@H](C)Cc3ccccc3)c2C1
InChIInChI=1S/C29H29N3O4/c1-19(16-20-6-4-3-5-7-20)32-25-13-12-22-14-15-31(29(35)36-2)18-24(22)27(25)30-28(32)23-10-8-21(9-11-23)17-26(33)34/h3-13,19H,14-18H2,1-2H3,(H,33,34)/t19-/m0/s1
InChIKeyGICHEGUEJKLMEE-IBGZPJMESA-N
MW483.57 g/mol
LogP5.26
Rot. Bonds6

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

2-[4-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]acetic acid (PubChem CID 164806834) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[4-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]acetic acid
PubChem CID164806834
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name2-[4-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]acetic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(-c4ccc(CC(=O)O)cc4)n3[C@@H](C)Cc3ccccc3)c2C1
InChIInChI=1S/C29H29N3O4/c1-19(16-20-6-4-3-5-7-20)32-25-13-12-22-14-15-31(29(35)36-2)18-24(22)27(25)30-28(32)23-10-8-21(9-11-23)17-26(33)34/h3-13,19H,14-18H2,1-2H3,(H,33,34)/t19-/m0/s1
InChIKeyGICHEGUEJKLMEE-IBGZPJMESA-N
XLogP5.26
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]acetic acid (CID 164806834) is 2-[4-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]acetic acid is COC(=O)N1CCc2ccc3c(nc(-c4ccc(CC(=O)O)cc4)n3[C@@H](C)Cc3ccccc3)c2C1.
What is the InChIKey of 2-[4-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]acetic acid?
The InChIKey is GICHEGUEJKLMEE-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29N3O4/c1-19(16-20-6-4-3-5-7-20)32-25-13-12-22-14-15-31(29(35)36-2)18-24(22)27(25)30-28(32)23-10-8-21(9-11-23)17-26(33)34/h3-13,19H,14-18H2,1-2H3,(H,33,34)/t19-/m0/s1.
What are the key properties of 2-[4-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]acetic acid?
2-[4-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]acetic acid has a molecular weight of 483.57 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]acetic acid is sourced from PubChem (CID 164806834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).