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

C27H32N4O4 — CID 164806852

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

(3S)-1-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid (PubChem CID 164806852) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is (3S)-1-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid
• PubChem CID: 164806852
• Molecular Formula: C27H32N4O4
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.24
• IUPAC Name: (3S)-1-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid
• SMILES: COC(=O)N1CCc2ccc3c(nc(N4CCC[C@H](C(=O)O)C4)n3[C@H](C)Cc3ccccc3)c2C1
• InChI: InChI=1S/C27H32N4O4/c1-18(15-19-7-4-3-5-8-19)31-23-11-10-20-12-14-30(27(34)35-2)17-22(20)24(23)28-26(31)29-13-6-9-21(16-29)25(32)33/h3-5,7-8,10-11,18,21H,6,9,12-17H2,1-2H3,(H,32,33)/t18-,21+/m1/s1
• InChIKey: KRMDRGJWPOJUQM-NQIIRXRSSA-N
• XLogP: 4.27
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid (CID 164806852) is (3S)-1-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid is COC(=O)N1CCc2ccc3c(nc(N4CCC[C@H](C(=O)O)C4)n3[C@H](C)Cc3ccccc3)c2C1.

What is the InChIKey of (3S)-1-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid?

The InChIKey is KRMDRGJWPOJUQM-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-18(15-19-7-4-3-5-8-19)31-23-11-10-20-12-14-30(27(34)35-2)17-22(20)24(23)28-26(31)29-13-6-9-21(16-29)25(32)33/h3-5,7-8,10-11,18,21H,6,9,12-17H2,1-2H3,(H,32,33)/t18-,21+/m1/s1.

What are the key properties of (3S)-1-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid?

(3S)-1-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 476.58 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 164806852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).