11-[3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile

C30H32N2OS — CID 3063068

IUPAC11-[3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
SMILESCc1ccccc1C1(O)CCN(CCCC2(C#N)c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C30H32N2OS/c1-23-9-2-4-11-25(23)30(33)16-19-32(20-17-30)18-8-15-29(22-31)26-12-5-3-10-24(26)21-34-28-14-7-6-13-27(28)29/h2-7,9-14,33H,8,15-21H2,1H3
InChIKeyIYXCAMJFHKALAM-UHFFFAOYSA-N
MW468.67 g/mol
LogP6.17
Rot. Bonds5

About 11-[3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile

11-[3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile (PubChem CID 3063068) has the molecular formula C30H32N2OS and a molecular weight of 468.67 g/mol. Its IUPAC name is 11-[3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile.

Molecular Properties

Compound Name11-[3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
PubChem CID3063068
Molecular FormulaC30H32N2OS
Molecular Weight468.67 g/mol
Exact Mass468.22
IUPAC Name11-[3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
SMILESCc1ccccc1C1(O)CCN(CCCC2(C#N)c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C30H32N2OS/c1-23-9-2-4-11-25(23)30(33)16-19-32(20-17-30)18-8-15-29(22-31)26-12-5-3-10-24(26)21-34-28-14-7-6-13-27(28)29/h2-7,9-14,33H,8,15-21H2,1H3
InChIKeyIYXCAMJFHKALAM-UHFFFAOYSA-N
XLogP6.17
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 56.17
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-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile?
The IUPAC name of 11-[3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile (CID 3063068) is 11-[3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile.
What is the SMILES notation for 11-[3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile?
The canonical SMILES for 11-[3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile is Cc1ccccc1C1(O)CCN(CCCC2(C#N)c3ccccc3CSc3ccccc32)CC1.
What is the InChIKey of 11-[3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile?
The InChIKey is IYXCAMJFHKALAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2OS/c1-23-9-2-4-11-25(23)30(33)16-19-32(20-17-30)18-8-15-29(22-31)26-12-5-3-10-24(26)21-34-28-14-7-6-13-27(28)29/h2-7,9-14,33H,8,15-21H2,1H3.
What are the key properties of 11-[3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile?
11-[3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile has a molecular weight of 468.67 g/mol, XLogP of 6.17, 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-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile is sourced from PubChem (CID 3063068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).