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

C27H32N4O4 — CID 164806920

IUPAC1-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-carboxylic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(N4CCC(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)28-26(31)29-13-11-21(12-14-29)25(32)33/h3-9,18,21H,10-17H2,1-2H3,(H,32,33)/t18-/m0/s1
InChIKeyNCXAYDDAQRPZHJ-SFHVURJKSA-N
MW476.58 g/mol
LogP4.27
Rot. Bonds5

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

1-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-carboxylic acid (PubChem CID 164806920) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-carboxylic acid
PubChem CID164806920
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name1-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-carboxylic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(N4CCC(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)28-26(31)29-13-11-21(12-14-29)25(32)33/h3-9,18,21H,10-17H2,1-2H3,(H,32,33)/t18-/m0/s1
InChIKeyNCXAYDDAQRPZHJ-SFHVURJKSA-N
XLogP4.27
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-carboxylic acid (CID 164806920) is 1-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-carboxylic acid is COC(=O)N1CCc2ccc3c(nc(N4CCC(C(=O)O)CC4)n3[C@@H](C)Cc3ccccc3)c2C1.
What is the InChIKey of 1-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is NCXAYDDAQRPZHJ-SFHVURJKSA-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)28-26(31)29-13-11-21(12-14-29)25(32)33/h3-9,18,21H,10-17H2,1-2H3,(H,32,33)/t18-/m0/s1.
What are the key properties of 1-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-carboxylic acid?
1-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-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 1-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164806920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).