11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile

C29H30N2OS — CID 3063066

IUPAC11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
SMILESN#CC1(CCCN2CCC(O)(c3ccccc3)CC2)c2ccccc2CSc2ccccc21
InChIInChI=1S/C29H30N2OS/c30-22-28(25-12-5-4-9-23(25)21-33-27-14-7-6-13-26(27)28)15-8-18-31-19-16-29(32,17-20-31)24-10-2-1-3-11-24/h1-7,9-14,32H,8,15-21H2
InChIKeyHTHXBKNIPFOYKZ-UHFFFAOYSA-N
MW454.64 g/mol
LogP5.87
Rot. Bonds5

About 11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile

11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile (PubChem CID 3063066) has the molecular formula C29H30N2OS and a molecular weight of 454.64 g/mol. Its IUPAC name is 11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile.

Molecular Properties

Compound Name11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
PubChem CID3063066
Molecular FormulaC29H30N2OS
Molecular Weight454.64 g/mol
Exact Mass454.21
IUPAC Name11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
SMILESN#CC1(CCCN2CCC(O)(c3ccccc3)CC2)c2ccccc2CSc2ccccc21
InChIInChI=1S/C29H30N2OS/c30-22-28(25-12-5-4-9-23(25)21-33-27-14-7-6-13-26(27)28)15-8-18-31-19-16-29(32,17-20-31)24-10-2-1-3-11-24/h1-7,9-14,32H,8,15-21H2
InChIKeyHTHXBKNIPFOYKZ-UHFFFAOYSA-N
XLogP5.87
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile?
The IUPAC name of 11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile (CID 3063066) is 11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile.
What is the SMILES notation for 11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile?
The canonical SMILES for 11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile is N#CC1(CCCN2CCC(O)(c3ccccc3)CC2)c2ccccc2CSc2ccccc21.
What is the InChIKey of 11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile?
The InChIKey is HTHXBKNIPFOYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2OS/c30-22-28(25-12-5-4-9-23(25)21-33-27-14-7-6-13-26(27)28)15-8-18-31-19-16-29(32,17-20-31)24-10-2-1-3-11-24/h1-7,9-14,32H,8,15-21H2.
What are the key properties of 11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile?
11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile has a molecular weight of 454.64 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile is sourced from PubChem (CID 3063066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).