[(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone

C29H36N2O7 — CID 10436846

IUPAC[(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
SMILESCOc1cc2c(cc1OC)CCCC/C(C(=O)N1CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC1)=C\2
InChIInChI=1S/C29H36N2O7/c1-34-23-15-19-8-6-7-9-20(14-21(19)16-24(23)35-2)28(32)30-10-12-31(13-11-30)29(33)22-17-25(36-3)27(38-5)26(18-22)37-4/h14-18H,6-13H2,1-5H3/b20-14+
InChIKeyXDXGJDGBSIYVOW-XSFVSMFZSA-N
MW524.61 g/mol
LogP3.82
Rot. Bonds7

About [(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone

[(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone (PubChem CID 10436846) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is [(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
PubChem CID10436846
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name[(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
SMILESCOc1cc2c(cc1OC)CCCC/C(C(=O)N1CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC1)=C\2
InChIInChI=1S/C29H36N2O7/c1-34-23-15-19-8-6-7-9-20(14-21(19)16-24(23)35-2)28(32)30-10-12-31(13-11-30)29(33)22-17-25(36-3)27(38-5)26(18-22)37-4/h14-18H,6-13H2,1-5H3/b20-14+
InChIKeyXDXGJDGBSIYVOW-XSFVSMFZSA-N
XLogP3.82
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol
CID 67926810
(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
[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
(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-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796841

Frequently Asked Questions

What is the IUPAC name of [(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone (CID 10436846) is [(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone is COc1cc2c(cc1OC)CCCC/C(C(=O)N1CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC1)=C\2.
What is the InChIKey of [(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone?
The InChIKey is XDXGJDGBSIYVOW-XSFVSMFZSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-34-23-15-19-8-6-7-9-20(14-21(19)16-24(23)35-2)28(32)30-10-12-31(13-11-30)29(33)22-17-25(36-3)27(38-5)26(18-22)37-4/h14-18H,6-13H2,1-5H3/b20-14+.
What are the key properties of [(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone?
[(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone has a molecular weight of 524.61 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 10436846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).