(3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one

C27H32N4O2 — CID 130220284

IUPAC(3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one
SMILESCC(=O)n1cc(N2C(=O)N[C@H]3CC[C@](c4ccccc4)(N(C)C)CCCC32)c2ccccc21
InChIInChI=1S/C27H32N4O2/c1-19(32)30-18-25(21-12-7-8-13-23(21)30)31-24-14-9-16-27(29(2)3,20-10-5-4-6-11-20)17-15-22(24)28-26(31)33/h4-8,10-13,18,22,24H,9,14-17H2,1-3H3,(H,28,33)/t22-,24?,27+/m0/s1
InChIKeyOKPRLHBUIFVJAG-RJCBHOSBSA-N
MW444.58 g/mol
LogP4.99
Rot. Bonds3

About (3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one

(3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one (PubChem CID 130220284) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one
PubChem CID130220284
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one
SMILESCC(=O)n1cc(N2C(=O)N[C@H]3CC[C@](c4ccccc4)(N(C)C)CCCC32)c2ccccc21
InChIInChI=1S/C27H32N4O2/c1-19(32)30-18-25(21-12-7-8-13-23(21)30)31-24-14-9-16-27(29(2)3,20-10-5-4-6-11-20)17-15-22(24)28-26(31)33/h4-8,10-13,18,22,24H,9,14-17H2,1-3H3,(H,28,33)/t22-,24?,27+/m0/s1
InChIKeyOKPRLHBUIFVJAG-RJCBHOSBSA-N
XLogP4.99
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one?
The IUPAC name of (3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one (CID 130220284) is (3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one.
What is the SMILES notation for (3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one?
The canonical SMILES for (3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one is CC(=O)n1cc(N2C(=O)N[C@H]3CC[C@](c4ccccc4)(N(C)C)CCCC32)c2ccccc21.
What is the InChIKey of (3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one?
The InChIKey is OKPRLHBUIFVJAG-RJCBHOSBSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-19(32)30-18-25(21-12-7-8-13-23(21)30)31-24-14-9-16-27(29(2)3,20-10-5-4-6-11-20)17-15-22(24)28-26(31)33/h4-8,10-13,18,22,24H,9,14-17H2,1-3H3,(H,28,33)/t22-,24?,27+/m0/s1.
What are the key properties of (3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one?
(3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one has a molecular weight of 444.58 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R)-1-(1-acetylindol-3-yl)-6-(dimethylamino)-6-phenyl-3,3a,4,5,7,8,9,9a-octahydrocycloocta[d]imidazol-2-one is sourced from PubChem (CID 130220284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).