4-methoxy-9-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfinyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

C26H27N3O3S — CID 10790194

IUPAC4-methoxy-9-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfinyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESCOc1ccc(Cn2c(S(=O)C3CCCCc4c(OC)ccnc43)nc3ccccc32)cc1
InChIInChI=1S/C26H27N3O3S/c1-31-19-13-11-18(12-14-19)17-29-22-9-5-4-8-21(22)28-26(29)33(30)24-10-6-3-7-20-23(32-2)15-16-27-25(20)24/h4-5,8-9,11-16,24H,3,6-7,10,17H2,1-2H3
InChIKeyXTWOQQDUFFYMIE-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.07
Rot. Bonds6

About 4-methoxy-9-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfinyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

4-methoxy-9-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfinyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 10790194) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-methoxy-9-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfinyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name4-methoxy-9-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfinyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID10790194
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name4-methoxy-9-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfinyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESCOc1ccc(Cn2c(S(=O)C3CCCCc4c(OC)ccnc43)nc3ccccc32)cc1
InChIInChI=1S/C26H27N3O3S/c1-31-19-13-11-18(12-14-19)17-29-22-9-5-4-8-21(22)28-26(29)33(30)24-10-6-3-7-20-23(32-2)15-16-27-25(20)24/h4-5,8-9,11-16,24H,3,6-7,10,17H2,1-2H3
InChIKeyXTWOQQDUFFYMIE-UHFFFAOYSA-N
XLogP5.07
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-9-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfinyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 4-methoxy-9-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfinyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 10790194) is 4-methoxy-9-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfinyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 4-methoxy-9-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfinyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 4-methoxy-9-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfinyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is COc1ccc(Cn2c(S(=O)C3CCCCc4c(OC)ccnc43)nc3ccccc32)cc1.
What is the InChIKey of 4-methoxy-9-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfinyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is XTWOQQDUFFYMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-31-19-13-11-18(12-14-19)17-29-22-9-5-4-8-21(22)28-26(29)33(30)24-10-6-3-7-20-23(32-2)15-16-27-25(20)24/h4-5,8-9,11-16,24H,3,6-7,10,17H2,1-2H3.
What are the key properties of 4-methoxy-9-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfinyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
4-methoxy-9-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfinyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 461.59 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-9-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfinyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 10790194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).