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

C23H29N3O3 — CID 90670002

IUPAC(1S,2R,4R,11S,12R)-12-[(1H-benzimidazol-2-ylmethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3nc4ccccc4[nH]3)[C@@H]2CC1
InChIInChI=1S/C23H29N3O3/c1-14-6-5-11-23(2)21(29-23)20-15(10-9-14)16(22(27)28-20)12-24-13-19-25-17-7-3-4-8-18(17)26-19/h3-4,6-8,15-16,20-21,24H,5,9-13H2,1-2H3,(H,25,26)/t15-,16-,20-,21+,23+/m0/s1
InChIKeySOWFLOWFUXZOJV-RXDBNDCDSA-N
MW395.50 g/mol
LogP3.49
Rot. Bonds4

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

(1S,2R,4R,11S,12R)-12-[(1H-benzimidazol-2-ylmethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 90670002) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (1S,2R,4R,11S,12R)-12-[(1H-benzimidazol-2-ylmethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2R,4R,11S,12R)-12-[(1H-benzimidazol-2-ylmethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID90670002
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(1S,2R,4R,11S,12R)-12-[(1H-benzimidazol-2-ylmethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3nc4ccccc4[nH]3)[C@@H]2CC1
InChIInChI=1S/C23H29N3O3/c1-14-6-5-11-23(2)21(29-23)20-15(10-9-14)16(22(27)28-20)12-24-13-19-25-17-7-3-4-8-18(17)26-19/h3-4,6-8,15-16,20-21,24H,5,9-13H2,1-2H3,(H,25,26)/t15-,16-,20-,21+,23+/m0/s1
InChIKeySOWFLOWFUXZOJV-RXDBNDCDSA-N
XLogP3.49
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.49
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,11S,12R)-12-[(1H-benzimidazol-2-ylmethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2R,4R,11S,12R)-12-[(1H-benzimidazol-2-ylmethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 90670002) is (1S,2R,4R,11S,12R)-12-[(1H-benzimidazol-2-ylmethylamino)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,11S,12R)-12-[(1H-benzimidazol-2-ylmethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2R,4R,11S,12R)-12-[(1H-benzimidazol-2-ylmethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3nc4ccccc4[nH]3)[C@@H]2CC1.
What is the InChIKey of (1S,2R,4R,11S,12R)-12-[(1H-benzimidazol-2-ylmethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is SOWFLOWFUXZOJV-RXDBNDCDSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-14-6-5-11-23(2)21(29-23)20-15(10-9-14)16(22(27)28-20)12-24-13-19-25-17-7-3-4-8-18(17)26-19/h3-4,6-8,15-16,20-21,24H,5,9-13H2,1-2H3,(H,25,26)/t15-,16-,20-,21+,23+/m0/s1.
What are the key properties of (1S,2R,4R,11S,12R)-12-[(1H-benzimidazol-2-ylmethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2R,4R,11S,12R)-12-[(1H-benzimidazol-2-ylmethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 395.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,11S,12R)-12-[(1H-benzimidazol-2-ylmethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 90670002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).