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

C19H21N3O3S — CID 11793589

IUPAC[2-[(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)sulfinyl]benzimidazol-1-yl]methanol
SMILESCOc1ccnc2c1CCCCC2S(=O)c1nc2ccccc2n1CO
InChIInChI=1S/C19H21N3O3S/c1-25-16-10-11-20-18-13(16)6-2-5-9-17(18)26(24)19-21-14-7-3-4-8-15(14)22(19)12-23/h3-4,7-8,10-11,17,23H,2,5-6,9,12H2,1H3
InChIKeyPUKDNKGBISDYPQ-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.96
Rot. Bonds4

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

[2-[(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)sulfinyl]benzimidazol-1-yl]methanol (PubChem CID 11793589) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-[(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)sulfinyl]benzimidazol-1-yl]methanol.

Molecular Properties

Compound Name[2-[(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)sulfinyl]benzimidazol-1-yl]methanol
PubChem CID11793589
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name[2-[(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)sulfinyl]benzimidazol-1-yl]methanol
SMILESCOc1ccnc2c1CCCCC2S(=O)c1nc2ccccc2n1CO
InChIInChI=1S/C19H21N3O3S/c1-25-16-10-11-20-18-13(16)6-2-5-9-17(18)26(24)19-21-14-7-3-4-8-15(14)22(19)12-23/h3-4,7-8,10-11,17,23H,2,5-6,9,12H2,1H3
InChIKeyPUKDNKGBISDYPQ-UHFFFAOYSA-N
XLogP2.96
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)sulfinyl]benzimidazol-1-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)sulfinyl]benzimidazol-1-yl]methanol?
The IUPAC name of [2-[(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)sulfinyl]benzimidazol-1-yl]methanol (CID 11793589) is [2-[(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)sulfinyl]benzimidazol-1-yl]methanol.
What is the SMILES notation for [2-[(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)sulfinyl]benzimidazol-1-yl]methanol?
The canonical SMILES for [2-[(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)sulfinyl]benzimidazol-1-yl]methanol is COc1ccnc2c1CCCCC2S(=O)c1nc2ccccc2n1CO.
What is the InChIKey of [2-[(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)sulfinyl]benzimidazol-1-yl]methanol?
The InChIKey is PUKDNKGBISDYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-25-16-10-11-20-18-13(16)6-2-5-9-17(18)26(24)19-21-14-7-3-4-8-15(14)22(19)12-23/h3-4,7-8,10-11,17,23H,2,5-6,9,12H2,1H3.
What are the key properties of [2-[(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)sulfinyl]benzimidazol-1-yl]methanol?
[2-[(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)sulfinyl]benzimidazol-1-yl]methanol has a molecular weight of 371.46 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)sulfinyl]benzimidazol-1-yl]methanol is sourced from PubChem (CID 11793589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).