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

C29H31ClN2OS — CID 3063065

IUPAC11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;hydrochloride
SMILESCl.N#CC1(CCCN2CCC(O)(c3ccccc3)CC2)c2ccccc2CSc2ccccc21
InChIInChI=1S/C29H30N2OS.ClH/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;1H
InChIKeyMHZRZHUKPSYFAB-UHFFFAOYSA-N
MW491.10 g/mol
LogP6.29
Rot. Bonds5

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

11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;hydrochloride (PubChem CID 3063065) has the molecular formula C29H31ClN2OS and a molecular weight of 491.10 g/mol. Its IUPAC name is 11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;hydrochloride.

Molecular Properties

Compound Name11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;hydrochloride
PubChem CID3063065
Molecular FormulaC29H31ClN2OS
Molecular Weight491.10 g/mol
Exact Mass490.18
IUPAC Name11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;hydrochloride
SMILESCl.N#CC1(CCCN2CCC(O)(c3ccccc3)CC2)c2ccccc2CSc2ccccc21
InChIInChI=1S/C29H30N2OS.ClH/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;1H
InChIKeyMHZRZHUKPSYFAB-UHFFFAOYSA-N
XLogP6.29
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.10
LogP ≤ 56.29
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;hydrochloride?
The IUPAC name of 11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;hydrochloride (CID 3063065) is 11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;hydrochloride.
What is the SMILES notation for 11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;hydrochloride?
The canonical SMILES for 11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;hydrochloride is Cl.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;hydrochloride?
The InChIKey is MHZRZHUKPSYFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2OS.ClH/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;1H.
What are the key properties of 11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;hydrochloride?
11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;hydrochloride has a molecular weight of 491.10 g/mol, XLogP of 6.29, 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;hydrochloride is sourced from PubChem (CID 3063065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).