(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

C30H40N2O7 — CID 10392517

IUPAC(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOCC1CN(Cc2cc(OC)c(OC)c(OC)c2)CCN1C(=O)C1=Cc2cc(OC)c(OC)cc2CCC1
InChIInChI=1S/C30H40N2O7/c1-34-19-24-18-31(17-20-12-27(37-4)29(39-6)28(13-20)38-5)10-11-32(24)30(33)22-9-7-8-21-15-25(35-2)26(36-3)16-23(21)14-22/h12-16,24H,7-11,17-19H2,1-6H3
InChIKeyLZWXHDAPGWZJID-UHFFFAOYSA-N
MW540.66 g/mol
LogP3.81
Rot. Bonds10

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

(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 10392517) has the molecular formula C30H40N2O7 and a molecular weight of 540.66 g/mol. Its IUPAC name is (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID10392517
Molecular FormulaC30H40N2O7
Molecular Weight540.66 g/mol
Exact Mass540.28
IUPAC Name(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOCC1CN(Cc2cc(OC)c(OC)c(OC)c2)CCN1C(=O)C1=Cc2cc(OC)c(OC)cc2CCC1
InChIInChI=1S/C30H40N2O7/c1-34-19-24-18-31(17-20-12-27(37-4)29(39-6)28(13-20)38-5)10-11-32(24)30(33)22-9-7-8-21-15-25(35-2)26(36-3)16-23(21)14-22/h12-16,24H,7-11,17-19H2,1-6H3
InChIKeyLZWXHDAPGWZJID-UHFFFAOYSA-N
XLogP3.81
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone with MolForge

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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
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
(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol
CID 67926810
[(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 10436846
(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]annulene-6-carboxylic acid
CID 10106763
1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-ol
CID 2838185
1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]ethanone
CID 141137845
2-[1-cyclopentyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45224960
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (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) is (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is COCC1CN(Cc2cc(OC)c(OC)c(OC)c2)CCN1C(=O)C1=Cc2cc(OC)c(OC)cc2CCC1.
What is the InChIKey of (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is LZWXHDAPGWZJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O7/c1-34-19-24-18-31(17-20-12-27(37-4)29(39-6)28(13-20)38-5)10-11-32(24)30(33)22-9-7-8-21-15-25(35-2)26(36-3)16-23(21)14-22/h12-16,24H,7-11,17-19H2,1-6H3.
What are the key properties of (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 540.66 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 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)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 10392517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).