(3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one

C25H26N2O — CID 21289737

IUPAC(3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCn1c(-c2ccc(/C=C3\C(=O)C4(C)CCC3C4(C)C)cc2)nc2ccccc21
InChIInChI=1S/C25H26N2O/c1-24(2)19-13-14-25(24,3)22(28)18(19)15-16-9-11-17(12-10-16)23-26-20-7-5-6-8-21(20)27(23)4/h5-12,15,19H,13-14H2,1-4H3/b18-15-
InChIKeyVWQHDRGWDAPJHK-SDXDJHTJSA-N
MW370.50 g/mol
LogP5.65
Rot. Bonds2

About (3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one

(3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 21289737) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is (3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID21289737
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name(3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCn1c(-c2ccc(/C=C3\C(=O)C4(C)CCC3C4(C)C)cc2)nc2ccccc21
InChIInChI=1S/C25H26N2O/c1-24(2)19-13-14-25(24,3)22(28)18(19)15-16-9-11-17(12-10-16)23-26-20-7-5-6-8-21(20)27(23)4/h5-12,15,19H,13-14H2,1-4H3/b18-15-
InChIKeyVWQHDRGWDAPJHK-SDXDJHTJSA-N
XLogP5.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one (CID 21289737) is (3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one is Cn1c(-c2ccc(/C=C3\C(=O)C4(C)CCC3C4(C)C)cc2)nc2ccccc21.
What is the InChIKey of (3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is VWQHDRGWDAPJHK-SDXDJHTJSA-N. The full InChI is InChI=1S/C25H26N2O/c1-24(2)19-13-14-25(24,3)22(28)18(19)15-16-9-11-17(12-10-16)23-26-20-7-5-6-8-21(20)27(23)4/h5-12,15,19H,13-14H2,1-4H3/b18-15-.
What are the key properties of (3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one?
(3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 370.50 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 21289737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).