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

C28H31N3O4 — CID 176816153

IUPAC(3S)-3-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexene-1-carboxylic acid
SMILESCOC(=O)N1CCc2ccc3c(nc([C@@H]4C=C(C(=O)O)CCC4)n3[C@H](C)Cc3ccccc3)c2C1
InChIInChI=1S/C28H31N3O4/c1-18(15-19-7-4-3-5-8-19)31-24-12-11-20-13-14-30(28(34)35-2)17-23(20)25(24)29-26(31)21-9-6-10-22(16-21)27(32)33/h3-5,7-8,11-12,16,18,21H,6,9-10,13-15,17H2,1-2H3,(H,32,33)/t18-,21+/m1/s1
InChIKeyBKAGYBMXTULKTL-NQIIRXRSSA-N
MW473.57 g/mol
LogP5.24
Rot. Bonds5

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

(3S)-3-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexene-1-carboxylic acid (PubChem CID 176816153) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is (3S)-3-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexene-1-carboxylic acid
PubChem CID176816153
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name(3S)-3-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexene-1-carboxylic acid
SMILESCOC(=O)N1CCc2ccc3c(nc([C@@H]4C=C(C(=O)O)CCC4)n3[C@H](C)Cc3ccccc3)c2C1
InChIInChI=1S/C28H31N3O4/c1-18(15-19-7-4-3-5-8-19)31-24-12-11-20-13-14-30(28(34)35-2)17-23(20)25(24)29-26(31)21-9-6-10-22(16-21)27(32)33/h3-5,7-8,11-12,16,18,21H,6,9-10,13-15,17H2,1-2H3,(H,32,33)/t18-,21+/m1/s1
InChIKeyBKAGYBMXTULKTL-NQIIRXRSSA-N
XLogP5.24
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexene-1-carboxylic acid?
The IUPAC name of (3S)-3-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexene-1-carboxylic acid (CID 176816153) is (3S)-3-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3S)-3-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexene-1-carboxylic acid is COC(=O)N1CCc2ccc3c(nc([C@@H]4C=C(C(=O)O)CCC4)n3[C@H](C)Cc3ccccc3)c2C1.
What is the InChIKey of (3S)-3-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexene-1-carboxylic acid?
The InChIKey is BKAGYBMXTULKTL-NQIIRXRSSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-18(15-19-7-4-3-5-8-19)31-24-12-11-20-13-14-30(28(34)35-2)17-23(20)25(24)29-26(31)21-9-6-10-22(16-21)27(32)33/h3-5,7-8,11-12,16,18,21H,6,9-10,13-15,17H2,1-2H3,(H,32,33)/t18-,21+/m1/s1.
What are the key properties of (3S)-3-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexene-1-carboxylic acid?
(3S)-3-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexene-1-carboxylic acid has a molecular weight of 473.57 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[8-methoxycarbonyl-3-[(2R)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 176816153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).