(6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile

C22H22N4O3 — CID 102396633

IUPAC(6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)C3(C#N)C(=O)N(C4CCCCC4)C(=O)C23)cc1
InChIInChI=1S/C22H22N4O3/c1-29-15-9-7-13(8-10-15)17-16(11-23)19(25)22(12-24)18(17)20(27)26(21(22)28)14-5-3-2-4-6-14/h7-10,14,17-18H,2-6,25H2,1H3/t17-,18?,22?/m1/s1
InChIKeySZEMLKKGEUMPER-PDDLGQBUSA-N
MW390.44 g/mol
LogP2.36
Rot. Bonds3

About (6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile

(6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile (PubChem CID 102396633) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile.

Molecular Properties

Compound Name(6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile
PubChem CID102396633
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)C3(C#N)C(=O)N(C4CCCCC4)C(=O)C23)cc1
InChIInChI=1S/C22H22N4O3/c1-29-15-9-7-13(8-10-15)17-16(11-23)19(25)22(12-24)18(17)20(27)26(21(22)28)14-5-3-2-4-6-14/h7-10,14,17-18H,2-6,25H2,1H3/t17-,18?,22?/m1/s1
InChIKeySZEMLKKGEUMPER-PDDLGQBUSA-N
XLogP2.36
TPSA120.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile?
The IUPAC name of (6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile (CID 102396633) is (6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile.
What is the SMILES notation for (6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile?
The canonical SMILES for (6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile is COc1ccc([C@@H]2C(C#N)=C(N)C3(C#N)C(=O)N(C4CCCCC4)C(=O)C23)cc1.
What is the InChIKey of (6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile?
The InChIKey is SZEMLKKGEUMPER-PDDLGQBUSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-29-15-9-7-13(8-10-15)17-16(11-23)19(25)22(12-24)18(17)20(27)26(21(22)28)14-5-3-2-4-6-14/h7-10,14,17-18H,2-6,25H2,1H3/t17-,18?,22?/m1/s1.
What are the key properties of (6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile?
(6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile has a molecular weight of 390.44 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile is sourced from PubChem (CID 102396633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).