2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride

C25H32ClNO3 — CID 15622934

IUPAC2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride
SMILESCOc1cc2c(cc1OC)CCC(O)(C#CCN(C)CCc1ccccc1)CC2.Cl
InChIInChI=1S/C25H31NO3.ClH/c1-26(17-12-20-8-5-4-6-9-20)16-7-13-25(27)14-10-21-18-23(28-2)24(29-3)19-22(21)11-15-25;/h4-6,8-9,18-19,27H,10-12,14-17H2,1-3H3;1H
InChIKeySXMOXVVOFDYADG-UHFFFAOYSA-N
MW429.99 g/mol
LogP3.91
Rot. Bonds6

About 2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride

2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride (PubChem CID 15622934) has the molecular formula C25H32ClNO3 and a molecular weight of 429.99 g/mol. Its IUPAC name is 2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride.

Molecular Properties

Compound Name2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride
PubChem CID15622934
Molecular FormulaC25H32ClNO3
Molecular Weight429.99 g/mol
Exact Mass429.21
IUPAC Name2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride
SMILESCOc1cc2c(cc1OC)CCC(O)(C#CCN(C)CCc1ccccc1)CC2.Cl
InChIInChI=1S/C25H31NO3.ClH/c1-26(17-12-20-8-5-4-6-9-20)16-7-13-25(27)14-10-21-18-23(28-2)24(29-3)19-22(21)11-15-25;/h4-6,8-9,18-19,27H,10-12,14-17H2,1-3H3;1H
InChIKeySXMOXVVOFDYADG-UHFFFAOYSA-N
XLogP3.91
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride?
The IUPAC name of 2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride (CID 15622934) is 2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride.
What is the SMILES notation for 2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride?
The canonical SMILES for 2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride is COc1cc2c(cc1OC)CCC(O)(C#CCN(C)CCc1ccccc1)CC2.Cl.
What is the InChIKey of 2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride?
The InChIKey is SXMOXVVOFDYADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3.ClH/c1-26(17-12-20-8-5-4-6-9-20)16-7-13-25(27)14-10-21-18-23(28-2)24(29-3)19-22(21)11-15-25;/h4-6,8-9,18-19,27H,10-12,14-17H2,1-3H3;1H.
What are the key properties of 2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride?
2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride has a molecular weight of 429.99 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride is sourced from PubChem (CID 15622934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).