4-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride

C24H32ClNO2 — CID 22273787

IUPAC4-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
SMILESCOc1cccc2c1C(O)CC(CN1CCC(c3ccccc3)CC1)CC2.Cl
InChIInChI=1S/C24H31NO2.ClH/c1-27-23-9-5-8-21-11-10-18(16-22(26)24(21)23)17-25-14-12-20(13-15-25)19-6-3-2-4-7-19;/h2-9,18,20,22,26H,10-17H2,1H3;1H
InChIKeyBBZWETQLBJPRNQ-UHFFFAOYSA-N
MW401.98 g/mol
LogP4.98
Rot. Bonds4

About 4-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride

4-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride (PubChem CID 22273787) has the molecular formula C24H32ClNO2 and a molecular weight of 401.98 g/mol. Its IUPAC name is 4-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride.

Molecular Properties

Compound Name4-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
PubChem CID22273787
Molecular FormulaC24H32ClNO2
Molecular Weight401.98 g/mol
Exact Mass401.21
IUPAC Name4-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
SMILESCOc1cccc2c1C(O)CC(CN1CCC(c3ccccc3)CC1)CC2.Cl
InChIInChI=1S/C24H31NO2.ClH/c1-27-23-9-5-8-21-11-10-18(16-22(26)24(21)23)17-25-14-12-20(13-15-25)19-6-3-2-4-7-19;/h2-9,18,20,22,26H,10-17H2,1H3;1H
InChIKeyBBZWETQLBJPRNQ-UHFFFAOYSA-N
XLogP4.98
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.98
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride?
The IUPAC name of 4-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride (CID 22273787) is 4-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride.
What is the SMILES notation for 4-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride?
The canonical SMILES for 4-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride is COc1cccc2c1C(O)CC(CN1CCC(c3ccccc3)CC1)CC2.Cl.
What is the InChIKey of 4-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride?
The InChIKey is BBZWETQLBJPRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2.ClH/c1-27-23-9-5-8-21-11-10-18(16-22(26)24(21)23)17-25-14-12-20(13-15-25)19-6-3-2-4-7-19;/h2-9,18,20,22,26H,10-17H2,1H3;1H.
What are the key properties of 4-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride?
4-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride has a molecular weight of 401.98 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride is sourced from PubChem (CID 22273787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).