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

C27H32N4O4 — CID 164806845

IUPAC4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-1-carboxylic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCN(C(=O)O)CC4)n3[C@H](C)Cc3ccccc3)c2C1
InChIInChI=1S/C27H32N4O4/c1-18(16-19-6-4-3-5-7-19)31-23-9-8-20-10-15-30(27(34)35-2)17-22(20)24(23)28-25(31)21-11-13-29(14-12-21)26(32)33/h3-9,18,21H,10-17H2,1-2H3,(H,32,33)/t18-/m1/s1
InChIKeyCOABUXRTECYTRT-GOSISDBHSA-N
MW476.58 g/mol
LogP4.82
Rot. Bonds4

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

4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-1-carboxylic acid (PubChem CID 164806845) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 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]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-1-carboxylic acid
PubChem CID164806845
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-1-carboxylic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCN(C(=O)O)CC4)n3[C@H](C)Cc3ccccc3)c2C1
InChIInChI=1S/C27H32N4O4/c1-18(16-19-6-4-3-5-7-19)31-23-9-8-20-10-15-30(27(34)35-2)17-22(20)24(23)28-25(31)21-11-13-29(14-12-21)26(32)33/h3-9,18,21H,10-17H2,1-2H3,(H,32,33)/t18-/m1/s1
InChIKeyCOABUXRTECYTRT-GOSISDBHSA-N
XLogP4.82
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.82
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]piperidine-1-carboxylic 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]piperidine-1-carboxylic acid (CID 164806845) is 4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-1-carboxylic 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]piperidine-1-carboxylic 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]piperidine-1-carboxylic acid is COC(=O)N1CCc2ccc3c(nc(C4CCN(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]piperidine-1-carboxylic acid?
The InChIKey is COABUXRTECYTRT-GOSISDBHSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-18(16-19-6-4-3-5-7-19)31-23-9-8-20-10-15-30(27(34)35-2)17-22(20)24(23)28-25(31)21-11-13-29(14-12-21)26(32)33/h3-9,18,21H,10-17H2,1-2H3,(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]piperidine-1-carboxylic acid?
4-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-1-carboxylic acid has a molecular weight of 476.58 g/mol, XLogP of 4.82, 4 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]piperidine-1-carboxylic acid is sourced from PubChem (CID 164806845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).