(1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol

C27H35N3O2 — CID 46203896

IUPAC(1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol
SMILESCOc1cccc2[nH]c(CCCN(C)CC[C@]3(O)C[C@H]4CCC[C@@H]3c3ccccc34)nc12
InChIInChI=1S/C27H35N3O2/c1-30(16-7-14-25-28-23-12-6-13-24(32-2)26(23)29-25)17-15-27(31)18-19-8-5-11-22(27)21-10-4-3-9-20(19)21/h3-4,6,9-10,12-13,19,22,31H,5,7-8,11,14-18H2,1-2H3,(H,28,29)/t19-,22-,27+/m1/s1
InChIKeyUZZZJDFGFVTMHO-ZHCYEPILSA-N
MW433.60 g/mol
LogP5.01
Rot. Bonds8

About (1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol

(1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol (PubChem CID 46203896) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol.

Molecular Properties

Compound Name(1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol
PubChem CID46203896
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name(1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol
SMILESCOc1cccc2[nH]c(CCCN(C)CC[C@]3(O)C[C@H]4CCC[C@@H]3c3ccccc34)nc12
InChIInChI=1S/C27H35N3O2/c1-30(16-7-14-25-28-23-12-6-13-24(32-2)26(23)29-25)17-15-27(31)18-19-8-5-11-22(27)21-10-4-3-9-20(19)21/h3-4,6,9-10,12-13,19,22,31H,5,7-8,11,14-18H2,1-2H3,(H,28,29)/t19-,22-,27+/m1/s1
InChIKeyUZZZJDFGFVTMHO-ZHCYEPILSA-N
XLogP5.01
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol?
The IUPAC name of (1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol (CID 46203896) is (1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol.
What is the SMILES notation for (1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol?
The canonical SMILES for (1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol is COc1cccc2[nH]c(CCCN(C)CC[C@]3(O)C[C@H]4CCC[C@@H]3c3ccccc34)nc12.
What is the InChIKey of (1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol?
The InChIKey is UZZZJDFGFVTMHO-ZHCYEPILSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-30(16-7-14-25-28-23-12-6-13-24(32-2)26(23)29-25)17-15-27(31)18-19-8-5-11-22(27)21-10-4-3-9-20(19)21/h3-4,6,9-10,12-13,19,22,31H,5,7-8,11,14-18H2,1-2H3,(H,28,29)/t19-,22-,27+/m1/s1.
What are the key properties of (1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol?
(1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol has a molecular weight of 433.60 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol is sourced from PubChem (CID 46203896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).