7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride

C29H40ClNO5 — CID 139878158

IUPAC7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride
SMILESCOC1=C(OC)C(=O)C2=C(CCC(CCOc3ccc4c(c3)CC[C@@H](CCN(C)C)C4)CC2)C1=O.Cl
InChIInChI=1S/C29H39NO5.ClH/c1-30(2)15-13-20-5-8-22-18-23(10-9-21(22)17-20)35-16-14-19-6-11-24-25(12-7-19)27(32)29(34-4)28(33-3)26(24)31;/h9-10,18-20H,5-8,11-17H2,1-4H3;1H/t20-;/m0./s1
InChIKeyIMRLBSRMAFJKFU-BDQAORGHSA-N
MW518.09 g/mol
LogP5.08
Rot. Bonds9

About 7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride

7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride (PubChem CID 139878158) has the molecular formula C29H40ClNO5 and a molecular weight of 518.09 g/mol. Its IUPAC name is 7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride.

Molecular Properties

Compound Name7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride
PubChem CID139878158
Molecular FormulaC29H40ClNO5
Molecular Weight518.09 g/mol
Exact Mass517.26
IUPAC Name7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride
SMILESCOC1=C(OC)C(=O)C2=C(CCC(CCOc3ccc4c(c3)CC[C@@H](CCN(C)C)C4)CC2)C1=O.Cl
InChIInChI=1S/C29H39NO5.ClH/c1-30(2)15-13-20-5-8-22-18-23(10-9-21(22)17-20)35-16-14-19-6-11-24-25(12-7-19)27(32)29(34-4)28(33-3)26(24)31;/h9-10,18-20H,5-8,11-17H2,1-4H3;1H/t20-;/m0./s1
InChIKeyIMRLBSRMAFJKFU-BDQAORGHSA-N
XLogP5.08
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.09
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride?
The IUPAC name of 7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride (CID 139878158) is 7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride.
What is the SMILES notation for 7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride?
The canonical SMILES for 7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride is COC1=C(OC)C(=O)C2=C(CCC(CCOc3ccc4c(c3)CC[C@@H](CCN(C)C)C4)CC2)C1=O.Cl.
What is the InChIKey of 7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride?
The InChIKey is IMRLBSRMAFJKFU-BDQAORGHSA-N. The full InChI is InChI=1S/C29H39NO5.ClH/c1-30(2)15-13-20-5-8-22-18-23(10-9-21(22)17-20)35-16-14-19-6-11-24-25(12-7-19)27(32)29(34-4)28(33-3)26(24)31;/h9-10,18-20H,5-8,11-17H2,1-4H3;1H/t20-;/m0./s1.
What are the key properties of 7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride?
7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride has a molecular weight of 518.09 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride is sourced from PubChem (CID 139878158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).