(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol

C29H38N2O8 — CID 67926810

IUPAC(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol
SMILESCO.COc1cc2c(cc1OC)CCCC(C(=O)N1CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC1)=C2
InChIInChI=1S/C28H34N2O7.CH4O/c1-33-22-14-18-7-6-8-19(13-20(18)15-23(22)34-2)27(31)29-9-11-30(12-10-29)28(32)21-16-24(35-3)26(37-5)25(17-21)36-4;1-2/h13-17H,6-12H2,1-5H3;2H,1H3
InChIKeyWAKCOCSKXZFTRI-UHFFFAOYSA-N
MW542.63 g/mol
LogP3.04
Rot. Bonds7

About (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol

(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol (PubChem CID 67926810) has the molecular formula C29H38N2O8 and a molecular weight of 542.63 g/mol. Its IUPAC name is (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol.

Molecular Properties

Compound Name(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol
PubChem CID67926810
Molecular FormulaC29H38N2O8
Molecular Weight542.63 g/mol
Exact Mass542.26
IUPAC Name(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol
SMILESCO.COc1cc2c(cc1OC)CCCC(C(=O)N1CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC1)=C2
InChIInChI=1S/C28H34N2O7.CH4O/c1-33-22-14-18-7-6-8-19(13-20(18)15-23(22)34-2)27(31)29-9-11-30(12-10-29)28(32)21-16-24(35-3)26(37-5)25(17-21)36-4;1-2/h13-17H,6-12H2,1-5H3;2H,1H3
InChIKeyWAKCOCSKXZFTRI-UHFFFAOYSA-N
XLogP3.04
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 10436846
(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]annulene-6-carboxylic acid
CID 10106763
(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)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 10392517
(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
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
morpholin-4-yl-(5,6,7-trimethoxy-3,4-dihydronaphthalen-2-yl)methanone
CID 110181392
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
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol?
The IUPAC name of (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol (CID 67926810) is (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol.
What is the SMILES notation for (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol?
The canonical SMILES for (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol is CO.COc1cc2c(cc1OC)CCCC(C(=O)N1CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC1)=C2.
What is the InChIKey of (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol?
The InChIKey is WAKCOCSKXZFTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O7.CH4O/c1-33-22-14-18-7-6-8-19(13-20(18)15-23(22)34-2)27(31)29-9-11-30(12-10-29)28(32)21-16-24(35-3)26(37-5)25(17-21)36-4;1-2/h13-17H,6-12H2,1-5H3;2H,1H3.
What are the key properties of (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol?
(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol has a molecular weight of 542.63 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol is sourced from PubChem (CID 67926810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).