[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate

C23H25N3O5 — CID 134131155

IUPAC[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)Nc1nc3ccccc3[nH]1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C23H25N3O5/c1-13-15-10-9-14(6-5-11-23(2)19(31-23)18(15)30-20(13)27)12-29-22(28)26-21-24-16-7-3-4-8-17(16)25-21/h3-4,6-8,15,18-19H,1,5,9-12H2,2H3,(H2,24,25,26,28)/b14-6+/t15-,18-,19-,23+/m0/s1
InChIKeyIBOPSHAOGJJSTH-DISOVVQHSA-N
MW423.47 g/mol
LogP3.87
Rot. Bonds3

About [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate (PubChem CID 134131155) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate
PubChem CID134131155
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)Nc1nc3ccccc3[nH]1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C23H25N3O5/c1-13-15-10-9-14(6-5-11-23(2)19(31-23)18(15)30-20(13)27)12-29-22(28)26-21-24-16-7-3-4-8-17(16)25-21/h3-4,6-8,15,18-19H,1,5,9-12H2,2H3,(H2,24,25,26,28)/b14-6+/t15-,18-,19-,23+/m0/s1
InChIKeyIBOPSHAOGJJSTH-DISOVVQHSA-N
XLogP3.87
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate?
The IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate (CID 134131155) is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate.
What is the SMILES notation for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate?
The canonical SMILES for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)Nc1nc3ccccc3[nH]1)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate?
The InChIKey is IBOPSHAOGJJSTH-DISOVVQHSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-13-15-10-9-14(6-5-11-23(2)19(31-23)18(15)30-20(13)27)12-29-22(28)26-21-24-16-7-3-4-8-17(16)25-21/h3-4,6-8,15,18-19H,1,5,9-12H2,2H3,(H2,24,25,26,28)/b14-6+/t15-,18-,19-,23+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate?
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate has a molecular weight of 423.47 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-yl)carbamate is sourced from PubChem (CID 134131155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).