(1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C22H27N3O3 — CID 77461120

IUPAC(1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CNc3nc4ccccc4[nH]3)[C@@H]2CC1
InChIInChI=1S/C22H27N3O3/c1-13-6-5-11-22(2)19(28-22)18-14(10-9-13)15(20(26)27-18)12-23-21-24-16-7-3-4-8-17(16)25-21/h3-4,6-8,14-15,18-19H,5,9-12H2,1-2H3,(H2,23,24,25)/b13-6+/t14-,15-,18-,19+,22+/m0/s1
InChIKeySCMAWHHPUCZFAU-YSNGRLBWSA-N
MW381.48 g/mol
LogP3.81
Rot. Bonds3

About (1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 77461120) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID77461120
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CNc3nc4ccccc4[nH]3)[C@@H]2CC1
InChIInChI=1S/C22H27N3O3/c1-13-6-5-11-22(2)19(28-22)18-14(10-9-13)15(20(26)27-18)12-23-21-24-16-7-3-4-8-17(16)25-21/h3-4,6-8,14-15,18-19H,5,9-12H2,1-2H3,(H2,23,24,25)/b13-6+/t14-,15-,18-,19+,22+/m0/s1
InChIKeySCMAWHHPUCZFAU-YSNGRLBWSA-N
XLogP3.81
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 77461120) is (1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CNc3nc4ccccc4[nH]3)[C@@H]2CC1.
What is the InChIKey of (1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is SCMAWHHPUCZFAU-YSNGRLBWSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-13-6-5-11-22(2)19(28-22)18-14(10-9-13)15(20(26)27-18)12-23-21-24-16-7-3-4-8-17(16)25-21/h3-4,6-8,14-15,18-19H,5,9-12H2,1-2H3,(H2,23,24,25)/b13-6+/t14-,15-,18-,19+,22+/m0/s1.
What are the key properties of (1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 381.48 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 77461120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).