3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

C27H29N3O4 — CID 164806868

IUPAC3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(C45CC(C(=O)O)(C4)C5)n3[C@@H](C)Cc3ccccc3)c2C1
InChIInChI=1S/C27H29N3O4/c1-17(12-18-6-4-3-5-7-18)30-21-9-8-19-10-11-29(25(33)34-2)13-20(19)22(21)28-23(30)26-14-27(15-26,16-26)24(31)32/h3-9,17H,10-16H2,1-2H3,(H,31,32)/t17-,26?,27?/m0/s1
InChIKeyQVKGDIXOAJBUQA-LIOIGVJHSA-N
MW459.55 g/mol
LogP4.47
Rot. Bonds5

About 3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 164806868) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID164806868
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(C45CC(C(=O)O)(C4)C5)n3[C@@H](C)Cc3ccccc3)c2C1
InChIInChI=1S/C27H29N3O4/c1-17(12-18-6-4-3-5-7-18)30-21-9-8-19-10-11-29(25(33)34-2)13-20(19)22(21)28-23(30)26-14-27(15-26,16-26)24(31)32/h3-9,17H,10-16H2,1-2H3,(H,31,32)/t17-,26?,27?/m0/s1
InChIKeyQVKGDIXOAJBUQA-LIOIGVJHSA-N
XLogP4.47
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 164806868) is 3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is COC(=O)N1CCc2ccc3c(nc(C45CC(C(=O)O)(C4)C5)n3[C@@H](C)Cc3ccccc3)c2C1.
What is the InChIKey of 3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is QVKGDIXOAJBUQA-LIOIGVJHSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-17(12-18-6-4-3-5-7-18)30-21-9-8-19-10-11-29(25(33)34-2)13-20(19)22(21)28-23(30)26-14-27(15-26,16-26)24(31)32/h3-9,17H,10-16H2,1-2H3,(H,31,32)/t17-,26?,27?/m0/s1.
What are the key properties of 3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 459.55 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 164806868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).