10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one

C29H33NO6 — CID 4587108

IUPAC10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILESCCOc1ccc2c(cc1=O)C(N(C)Cc1ccccc1O)CCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C29H33NO6/c1-6-36-25-14-12-20-21(16-24(25)32)22(30(2)17-19-9-7-8-10-23(19)31)13-11-18-15-26(33-3)28(34-4)29(35-5)27(18)20/h7-10,12,14-16,22,31H,6,11,13,17H2,1-5H3
InChIKeyKYIAWOLWENFZEU-UHFFFAOYSA-N
MW491.58 g/mol
LogP4.96
Rot. Bonds8

About 10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one

10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one (PubChem CID 4587108) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is 10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one.

Molecular Properties

Compound Name10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
PubChem CID4587108
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILESCCOc1ccc2c(cc1=O)C(N(C)Cc1ccccc1O)CCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C29H33NO6/c1-6-36-25-14-12-20-21(16-24(25)32)22(30(2)17-19-9-7-8-10-23(19)31)13-11-18-15-26(33-3)28(34-4)29(35-5)27(18)20/h7-10,12,14-16,22,31H,6,11,13,17H2,1-5H3
InChIKeyKYIAWOLWENFZEU-UHFFFAOYSA-N
XLogP4.96
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 14832010
7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 632895
(7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 162851607
2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide
CID 4244902
N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide
CID 5203914
(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
[3-[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
CID 45269968
(7S)-3-hydroxy-1,2,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 14413737
5,13,14,15-tetramethoxy-N,N-dimethyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-8-amine
CID 632120
(7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 87413868
[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate
CID 142505530
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688

Frequently Asked Questions

What is the IUPAC name of 10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The IUPAC name of 10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one (CID 4587108) is 10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one.
What is the SMILES notation for 10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The canonical SMILES for 10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one is CCOc1ccc2c(cc1=O)C(N(C)Cc1ccccc1O)CCc1cc(OC)c(OC)c(OC)c1-2.
What is the InChIKey of 10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The InChIKey is KYIAWOLWENFZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-6-36-25-14-12-20-21(16-24(25)32)22(30(2)17-19-9-7-8-10-23(19)31)13-11-18-15-26(33-3)28(34-4)29(35-5)27(18)20/h7-10,12,14-16,22,31H,6,11,13,17H2,1-5H3.
What are the key properties of 10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one has a molecular weight of 491.58 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one is sourced from PubChem (CID 4587108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).