(9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

C33H35N3O6 — CID 171135417

IUPAC(9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC3(Cc4nc5ccccc5[nH]4)CCCCC3)C(=O)[C@@]12C
InChIInChI=1S/C33H35N3O6/c1-17-28(39)26(19(3)37)30-27(29(17)40)32(4)23(42-30)14-22(38)25(31(32)41)18(2)34-16-33(12-8-5-9-13-33)15-24-35-20-10-6-7-11-21(20)36-24/h6-7,10-11,14,34,39-40H,5,8-9,12-13,15-16H2,1-4H3,(H,35,36)/t32-/m0/s1
InChIKeyLQXFHRCJTTYMMX-YTTGMZPUSA-N
MW569.66 g/mol
LogP5.23
Rot. Bonds6

About (9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

(9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 171135417) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is (9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name(9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID171135417
Molecular FormulaC33H35N3O6
Molecular Weight569.66 g/mol
Exact Mass569.25
IUPAC Name(9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC3(Cc4nc5ccccc5[nH]4)CCCCC3)C(=O)[C@@]12C
InChIInChI=1S/C33H35N3O6/c1-17-28(39)26(19(3)37)30-27(29(17)40)32(4)23(42-30)14-22(38)25(31(32)41)18(2)34-16-33(12-8-5-9-13-33)15-24-35-20-10-6-7-11-21(20)36-24/h6-7,10-11,14,34,39-40H,5,8-9,12-13,15-16H2,1-4H3,(H,35,36)/t32-/m0/s1
InChIKeyLQXFHRCJTTYMMX-YTTGMZPUSA-N
XLogP5.23
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 163094200
6-acetyl-2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 163059562
(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11555347
6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 162967460
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione
CID 125122540
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione
CID 162989191
N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 163090662
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione
CID 110207129
2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid
CID 171138463
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione
CID 163091620
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione
CID 171135541
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 125122075

Frequently Asked Questions

What is the IUPAC name of (9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of (9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (CID 171135417) is (9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for (9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for (9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC3(Cc4nc5ccccc5[nH]4)CCCCC3)C(=O)[C@@]12C.
What is the InChIKey of (9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is LQXFHRCJTTYMMX-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H35N3O6/c1-17-28(39)26(19(3)37)30-27(29(17)40)32(4)23(42-30)14-22(38)25(31(32)41)18(2)34-16-33(12-8-5-9-13-33)15-24-35-20-10-6-7-11-21(20)36-24/h6-7,10-11,14,34,39-40H,5,8-9,12-13,15-16H2,1-4H3,(H,35,36)/t32-/m0/s1.
What are the key properties of (9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
(9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 569.66 g/mol, XLogP of 5.23, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 171135417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).