(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxyphenoxy)piperidin-1-yl]methanone

C28H35NO7 — CID 10480998

IUPAC(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxyphenoxy)piperidin-1-yl]methanone
SMILESCOc1cc2c(cc1OC)CCCC(C(=O)N1CCC(Oc3cc(OC)c(OC)c(OC)c3)CC1)=C2
InChIInChI=1S/C28H35NO7/c1-31-23-14-18-7-6-8-19(13-20(18)15-24(23)32-2)28(30)29-11-9-21(10-12-29)36-22-16-25(33-3)27(35-5)26(17-22)34-4/h13-17,21H,6-12H2,1-5H3
InChIKeyTVQXVGQTUWCRCU-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.52
Rot. Bonds8

About (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxyphenoxy)piperidin-1-yl]methanone

(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxyphenoxy)piperidin-1-yl]methanone (PubChem CID 10480998) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxyphenoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxyphenoxy)piperidin-1-yl]methanone
PubChem CID10480998
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Name(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxyphenoxy)piperidin-1-yl]methanone
SMILESCOc1cc2c(cc1OC)CCCC(C(=O)N1CCC(Oc3cc(OC)c(OC)c(OC)c3)CC1)=C2
InChIInChI=1S/C28H35NO7/c1-31-23-14-18-7-6-8-19(13-20(18)15-24(23)32-2)28(30)29-11-9-21(10-12-29)36-22-16-25(33-3)27(35-5)26(17-22)34-4/h13-17,21H,6-12H2,1-5H3
InChIKeyTVQXVGQTUWCRCU-UHFFFAOYSA-N
XLogP4.52
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.52
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
[(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
(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-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
(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-pyridin-3-yloxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 90565963
morpholin-4-yl-(5,6,7-trimethoxy-3,4-dihydronaphthalen-2-yl)methanone
CID 110181392
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
4-(3-bromo-5-methoxyphenoxy)piperidine-1-carboxylic acid
CID 67203574
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 75243230

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-trimethoxyphenoxy)piperidin-1-yl]methanone?
The IUPAC name of (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxyphenoxy)piperidin-1-yl]methanone (CID 10480998) is (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxyphenoxy)piperidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxyphenoxy)piperidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxyphenoxy)piperidin-1-yl]methanone is COc1cc2c(cc1OC)CCCC(C(=O)N1CCC(Oc3cc(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-trimethoxyphenoxy)piperidin-1-yl]methanone?
The InChIKey is TVQXVGQTUWCRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO7/c1-31-23-14-18-7-6-8-19(13-20(18)15-24(23)32-2)28(30)29-11-9-21(10-12-29)36-22-16-25(33-3)27(35-5)26(17-22)34-4/h13-17,21H,6-12H2,1-5H3.
What are the key properties of (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxyphenoxy)piperidin-1-yl]methanone?
(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxyphenoxy)piperidin-1-yl]methanone has a molecular weight of 497.59 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-trimethoxyphenoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 10480998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).