1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride

C28H34ClNO3 — CID 10367338

IUPAC1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(CCN2CCC(=C3c4ccccc4COc4ccccc43)CC2)CCCCC1
InChIInChI=1S/C28H33NO3.ClH/c30-27(31)28(14-6-1-7-15-28)16-19-29-17-12-21(13-18-29)26-23-9-3-2-8-22(23)20-32-25-11-5-4-10-24(25)26;/h2-5,8-11H,1,6-7,12-20H2,(H,30,31);1H
InChIKeyQNUQBEUZSRWZCI-UHFFFAOYSA-N
MW468.04 g/mol
LogP6.32
Rot. Bonds4

About 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride

1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 10367338) has the molecular formula C28H34ClNO3 and a molecular weight of 468.04 g/mol. Its IUPAC name is 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID10367338
Molecular FormulaC28H34ClNO3
Molecular Weight468.04 g/mol
Exact Mass467.22
IUPAC Name1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(CCN2CCC(=C3c4ccccc4COc4ccccc43)CC2)CCCCC1
InChIInChI=1S/C28H33NO3.ClH/c30-27(31)28(14-6-1-7-15-28)16-19-29-17-12-21(13-18-29)26-23-9-3-2-8-22(23)20-32-25-11-5-4-10-24(25)26;/h2-5,8-11H,1,6-7,12-20H2,(H,30,31);1H
InChIKeyQNUQBEUZSRWZCI-UHFFFAOYSA-N
XLogP6.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.04
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 10367338) is 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C1(CCN2CCC(=C3c4ccccc4COc4ccccc43)CC2)CCCCC1.
What is the InChIKey of 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is QNUQBEUZSRWZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3.ClH/c30-27(31)28(14-6-1-7-15-28)16-19-29-17-12-21(13-18-29)26-23-9-3-2-8-22(23)20-32-25-11-5-4-10-24(25)26;/h2-5,8-11H,1,6-7,12-20H2,(H,30,31);1H.
What are the key properties of 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride?
1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 468.04 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 10367338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).