ethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate

C31H40N2O8 — CID 10370750

IUPACethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(Cc2cc(OC)c(OC)c(OC)c2)CCN1C(=O)C1=Cc2cc(OC)c(OC)cc2CCC1
InChIInChI=1S/C31H40N2O8/c1-7-41-31(35)24-19-32(18-20-13-27(38-4)29(40-6)28(14-20)39-5)11-12-33(24)30(34)22-10-8-9-21-16-25(36-2)26(37-3)17-23(21)15-22/h13-17,24H,7-12,18-19H2,1-6H3
InChIKeyBIXDRGYTTVCBGL-UHFFFAOYSA-N
MW568.67 g/mol
LogP3.73
Rot. Bonds10

About ethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate

ethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate (PubChem CID 10370750) has the molecular formula C31H40N2O8 and a molecular weight of 568.67 g/mol. Its IUPAC name is ethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate
PubChem CID10370750
Molecular FormulaC31H40N2O8
Molecular Weight568.67 g/mol
Exact Mass568.28
IUPAC Nameethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(Cc2cc(OC)c(OC)c(OC)c2)CCN1C(=O)C1=Cc2cc(OC)c(OC)cc2CCC1
InChIInChI=1S/C31H40N2O8/c1-7-41-31(35)24-19-32(18-20-13-27(38-4)29(40-6)28(14-20)39-5)11-12-33(24)30(34)22-10-8-9-21-16-25(36-2)26(37-3)17-23(21)15-22/h13-17,24H,7-12,18-19H2,1-6H3
InChIKeyBIXDRGYTTVCBGL-UHFFFAOYSA-N
XLogP3.73
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 10030569
(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 10392517
(6,7-dipropoxy-3,4-dihydronaphthalen-2-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 14676150
(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxyphenoxy)piperidin-1-yl]methanone
CID 10480998
[(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 10436846
(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid
CID 10106763
1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-ol
CID 2838185
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate
CID 117010011
ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038
ethyl (3S)-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 7444843
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42567289

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate?
The IUPAC name of ethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate (CID 10370750) is ethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate is CCOC(=O)C1CN(Cc2cc(OC)c(OC)c(OC)c2)CCN1C(=O)C1=Cc2cc(OC)c(OC)cc2CCC1.
What is the InChIKey of ethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate?
The InChIKey is BIXDRGYTTVCBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O8/c1-7-41-31(35)24-19-32(18-20-13-27(38-4)29(40-6)28(14-20)39-5)11-12-33(24)30(34)22-10-8-9-21-16-25(36-2)26(37-3)17-23(21)15-22/h13-17,24H,7-12,18-19H2,1-6H3.
What are the key properties of ethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate?
ethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate has a molecular weight of 568.67 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate is sourced from PubChem (CID 10370750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).