2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol

C26H37NO3 — CID 15622939

IUPAC2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol
SMILESCOc1cc2c(cc1OC)CCC(O)(CCCN(C)CCCc1ccccc1)CC2
InChIInChI=1S/C26H37NO3/c1-27(17-7-11-21-9-5-4-6-10-21)18-8-14-26(28)15-12-22-19-24(29-2)25(30-3)20-23(22)13-16-26/h4-6,9-10,19-20,28H,7-8,11-18H2,1-3H3
InChIKeyAQNCUONTRRBMJM-UHFFFAOYSA-N
MW411.59 g/mol
LogP4.66
Rot. Bonds10

About 2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol

2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol (PubChem CID 15622939) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol.

Molecular Properties

Compound Name2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol
PubChem CID15622939
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol
SMILESCOc1cc2c(cc1OC)CCC(O)(CCCN(C)CCCc1ccccc1)CC2
InChIInChI=1S/C26H37NO3/c1-27(17-7-11-21-9-5-4-6-10-21)18-8-14-26(28)15-12-22-19-24(29-2)25(30-3)20-23(22)13-16-26/h4-6,9-10,19-20,28H,7-8,11-18H2,1-3H3
InChIKeyAQNCUONTRRBMJM-UHFFFAOYSA-N
XLogP4.66
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethoxy-7-[3-[methyl(2-phenylethyl)amino]prop-1-ynyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol;hydrochloride
CID 15622934
N-methyl-3-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]propan-1-amine
CID 146255660
4-[[methyl(3-phenylpropyl)amino]methyl]oxan-4-ol
CID 115746956
1-methyl-4-(3-phenylpropyl)piperidin-4-ol
CID 65146368
2-(3-phenylpropyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 65146680
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-methyl-3-pyridin-4-ylpropan-1-amine
CID 19897622
4,4-dimethyl-1-(3-phenylpropyl)cyclohexan-1-ol
CID 10490686
(1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol
CID 22844540
4-[[methyl(4-phenylbutyl)amino]methyl]oxan-4-ol
CID 115746964
5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydro-1H-inden-1-ol
CID 70363647
3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride
CID 70363973
4,4-dimethyl-1-(3-phenylpropyl)cycloheptan-1-ol
CID 65151412

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol?
The IUPAC name of 2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol (CID 15622939) is 2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol.
What is the SMILES notation for 2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol?
The canonical SMILES for 2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol is COc1cc2c(cc1OC)CCC(O)(CCCN(C)CCCc1ccccc1)CC2.
What is the InChIKey of 2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol?
The InChIKey is AQNCUONTRRBMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3/c1-27(17-7-11-21-9-5-4-6-10-21)18-8-14-26(28)15-12-22-19-24(29-2)25(30-3)20-23(22)13-16-26/h4-6,9-10,19-20,28H,7-8,11-18H2,1-3H3.
What are the key properties of 2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol?
2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol has a molecular weight of 411.59 g/mol, XLogP of 4.66, 10 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(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol is sourced from PubChem (CID 15622939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).