[(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-ylmethyl)carbamate

C24H27N3O5 — CID 134129970

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-ylmethyl)carbamate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NCc1nc3ccccc3[nH]1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C24H27N3O5/c1-14-16-10-9-15(6-5-11-24(2)21(32-24)20(16)31-22(14)28)13-30-23(29)25-12-19-26-17-7-3-4-8-18(17)27-19/h3-4,6-8,16,20-21H,1,5,9-13H2,2H3,(H,25,29)(H,26,27)/b15-6+/t16-,20-,21-,24+/m0/s1
InChIKeyDSQXVMGHHYCXFA-XUVHLHGVSA-N
MW437.50 g/mol
LogP3.54
Rot. Bonds4

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-ylmethyl)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-ylmethyl)carbamate (PubChem CID 134129970) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 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-ylmethyl)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-ylmethyl)carbamate
PubChem CID134129970
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
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-ylmethyl)carbamate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NCc1nc3ccccc3[nH]1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C24H27N3O5/c1-14-16-10-9-15(6-5-11-24(2)21(32-24)20(16)31-22(14)28)13-30-23(29)25-12-19-26-17-7-3-4-8-18(17)27-19/h3-4,6-8,16,20-21H,1,5,9-13H2,2H3,(H,25,29)(H,26,27)/b15-6+/t16-,20-,21-,24+/m0/s1
InChIKeyDSQXVMGHHYCXFA-XUVHLHGVSA-N
XLogP3.54
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.54
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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Related Compounds

[(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-[2-(1H-indol-3-yl)ethyl]carbamate
CID 155811000
[(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-[2-(2-methoxyphenyl)ethyl]carbamate
CID 155807928
[(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 (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 155805748
[(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 12-aminododecanoate
CID 87724883
[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate
CID 127050388
(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 86567376
N-[[(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]naphthalene-2-sulfonamide
CID 118245701
methanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid
CID 159146297
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
2-methylpropyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 113220506
[(1S,2R,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] acetate
CID 163010377
1H-benzimidazol-2-ylmethyl N-(hydroxymethyl)carbamate;yttrium
CID 171659142

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-ylmethyl)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-ylmethyl)carbamate (CID 134129970) 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-ylmethyl)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-ylmethyl)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-ylmethyl)carbamate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NCc1nc3ccccc3[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-ylmethyl)carbamate?
The InChIKey is DSQXVMGHHYCXFA-XUVHLHGVSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-14-16-10-9-15(6-5-11-24(2)21(32-24)20(16)31-22(14)28)13-30-23(29)25-12-19-26-17-7-3-4-8-18(17)27-19/h3-4,6-8,16,20-21H,1,5,9-13H2,2H3,(H,25,29)(H,26,27)/b15-6+/t16-,20-,21-,24+/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-ylmethyl)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-ylmethyl)carbamate has a molecular weight of 437.50 g/mol, XLogP of 3.54, 4 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-ylmethyl)carbamate is sourced from PubChem (CID 134129970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).