(3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one

C99H128N12O7 — CID 159950637

IUPAC(3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
SMILESCC(C)CN1C(=O)N(Cc2ccccc2)[C@@H]2C=C[C@@H](C)[C@@H]21.CC(C)CN1C(=O)N(c2ccccc2)[C@@H]2C=C[C@@H](C)[C@@H]21.CC(C)CN1C(=O)N(c2ccccc2)[C@@H]2C=C[C@@H](C)[C@@H]21.CC(C)CN1C(=O)N(c2ccccc2)[C@@H]2C=C[C@@H](O)[C@@H]21.CC(C)CN1C(=O)N(c2ccccc2)[C@@H]2CC[C@@H](C)[C@@H]21.C[C@@H]1C=C[C@@H]2[C@H]1N(C)C(=O)N2c1ccccc1
InChIInChI=1S/C18H24N2O.C17H24N2O.2C17H22N2O.C16H20N2O2.C14H16N2O/c1-13(2)11-20-17-14(3)9-10-16(17)19(18(20)21)12-15-7-5-4-6-8-15;3*1-12(2)11-18-16-13(3)9-10-15(16)19(17(18)20)14-7-5-4-6-8-14;1-11(2)10-17-15-13(8-9-14(15)19)18(16(17)20)12-6-4-3-5-7-12;1-10-8-9-12-13(10)15(2)14(17)16(12)11-6-4-3-5-7-11/h4-10,13-14,16-17H,11-12H2,1-3H3;4-8,12-13,15-16H,9-11H2,1-3H3;2*4-10,12-13,15-16H,11H2,1-3H3;3-9,11,13-15,19H,10H2,1-2H3;3-10,12-13H,1-2H3/t14-,16-,17+;3*13-,15-,16+;13-,14-,15-;10-,12-,13+/m111111/s1
InChIKeyOCBJSISFUDVNDT-OAFZWKMDSA-N
MW1598.19 g/mol
LogP19.08
Rot. Bonds17

About (3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one

(3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one (PubChem CID 159950637) has the molecular formula C99H128N12O7 and a molecular weight of 1598.19 g/mol. Its IUPAC name is (3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
PubChem CID159950637
Molecular FormulaC99H128N12O7
Molecular Weight1598.19 g/mol
Exact Mass1597.00
IUPAC Name(3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
SMILESCC(C)CN1C(=O)N(Cc2ccccc2)[C@@H]2C=C[C@@H](C)[C@@H]21.CC(C)CN1C(=O)N(c2ccccc2)[C@@H]2C=C[C@@H](C)[C@@H]21.CC(C)CN1C(=O)N(c2ccccc2)[C@@H]2C=C[C@@H](C)[C@@H]21.CC(C)CN1C(=O)N(c2ccccc2)[C@@H]2C=C[C@@H](O)[C@@H]21.CC(C)CN1C(=O)N(c2ccccc2)[C@@H]2CC[C@@H](C)[C@@H]21.C[C@@H]1C=C[C@@H]2[C@H]1N(C)C(=O)N2c1ccccc1
InChIInChI=1S/C18H24N2O.C17H24N2O.2C17H22N2O.C16H20N2O2.C14H16N2O/c1-13(2)11-20-17-14(3)9-10-16(17)19(18(20)21)12-15-7-5-4-6-8-15;3*1-12(2)11-18-16-13(3)9-10-15(16)19(17(18)20)14-7-5-4-6-8-14;1-11(2)10-17-15-13(8-9-14(15)19)18(16(17)20)12-6-4-3-5-7-12;1-10-8-9-12-13(10)15(2)14(17)16(12)11-6-4-3-5-7-11/h4-10,13-14,16-17H,11-12H2,1-3H3;4-8,12-13,15-16H,9-11H2,1-3H3;2*4-10,12-13,15-16H,11H2,1-3H3;3-9,11,13-15,19H,10H2,1-2H3;3-10,12-13H,1-2H3/t14-,16-,17+;3*13-,15-,16+;13-,14-,15-;10-,12-,13+/m111111/s1
InChIKeyOCBJSISFUDVNDT-OAFZWKMDSA-N
XLogP19.08
TPSA161.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001598.19
LogP ≤ 519.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The IUPAC name of (3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one (CID 159950637) is (3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one.
What is the SMILES notation for (3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The canonical SMILES for (3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one is CC(C)CN1C(=O)N(Cc2ccccc2)[C@@H]2C=C[C@@H](C)[C@@H]21.CC(C)CN1C(=O)N(c2ccccc2)[C@@H]2C=C[C@@H](C)[C@@H]21.CC(C)CN1C(=O)N(c2ccccc2)[C@@H]2C=C[C@@H](C)[C@@H]21.CC(C)CN1C(=O)N(c2ccccc2)[C@@H]2C=C[C@@H](O)[C@@H]21.CC(C)CN1C(=O)N(c2ccccc2)[C@@H]2CC[C@@H](C)[C@@H]21.C[C@@H]1C=C[C@@H]2[C@H]1N(C)C(=O)N2c1ccccc1.
What is the InChIKey of (3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The InChIKey is OCBJSISFUDVNDT-OAFZWKMDSA-N. The full InChI is InChI=1S/C18H24N2O.C17H24N2O.2C17H22N2O.C16H20N2O2.C14H16N2O/c1-13(2)11-20-17-14(3)9-10-16(17)19(18(20)21)12-15-7-5-4-6-8-15;3*1-12(2)11-18-16-13(3)9-10-15(16)19(17(18)20)14-7-5-4-6-8-14;1-11(2)10-17-15-13(8-9-14(15)19)18(16(17)20)12-6-4-3-5-7-12;1-10-8-9-12-13(10)15(2)14(17)16(12)11-6-4-3-5-7-11/h4-10,13-14,16-17H,11-12H2,1-3H3;4-8,12-13,15-16H,9-11H2,1-3H3;2*4-10,12-13,15-16H,11H2,1-3H3;3-9,11,13-15,19H,10H2,1-2H3;3-10,12-13H,1-2H3/t14-,16-,17+;3*13-,15-,16+;13-,14-,15-;10-,12-,13+/m111111/s1.
What are the key properties of (3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
(3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one has a molecular weight of 1598.19 g/mol, XLogP of 19.08, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-1-benzyl-4-methyl-3-(2-methylpropyl)-4,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aS)-1,6-dimethyl-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;(3aR,6R,6aR)-6-hydroxy-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one;bis((3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-6,6a-dihydro-3aH-cyclopenta[d]imidazol-2-one);(3aR,6R,6aS)-6-methyl-1-(2-methylpropyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one is sourced from PubChem (CID 159950637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).