4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

C27H36N2O6 — CID 90739394

IUPAC4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)CC(CCN(C)CC1Cc3cc(OC)c(OC)cc31)N(C(=O)O)CC2
InChIInChI=1S/C27H36N2O6/c1-28(16-20-10-19-14-25(34-4)26(35-5)15-22(19)20)8-7-21-11-18-13-24(33-3)23(32-2)12-17(18)6-9-29(21)27(30)31/h12-15,20-21H,6-11,16H2,1-5H3,(H,30,31)
InChIKeyXWACCWRAVPOZSE-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.83
Rot. Bonds9

About 4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 90739394) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is 4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
PubChem CID90739394
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)CC(CCN(C)CC1Cc3cc(OC)c(OC)cc31)N(C(=O)O)CC2
InChIInChI=1S/C27H36N2O6/c1-28(16-20-10-19-14-25(34-4)26(35-5)15-22(19)20)8-7-21-11-18-13-24(33-3)23(32-2)12-17(18)6-9-29(21)27(30)31/h12-15,20-21H,6-11,16H2,1-5H3,(H,30,31)
InChIKeyXWACCWRAVPOZSE-UHFFFAOYSA-N
XLogP3.83
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid with MolForge

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Related Compounds

1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine
CID 175747114
N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine
CID 68533266
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 3045381
3-[3-[[3,4-bis(trideuteriomethoxy)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 76974404
7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 175678619
3-[cyclopentylmethyl-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]amino]-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 68531240
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione
CID 86282691
2-[[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-methylamino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propanamide
CID 91382587
tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate
CID 67350567
2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde
CID 134409806
3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine
CID 175728184
4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 130192592

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The IUPAC name of 4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 90739394) is 4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.
What is the SMILES notation for 4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The canonical SMILES for 4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is COc1cc2c(cc1OC)CC(CCN(C)CC1Cc3cc(OC)c(OC)cc31)N(C(=O)O)CC2.
What is the InChIKey of 4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The InChIKey is XWACCWRAVPOZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-28(16-20-10-19-14-25(34-4)26(35-5)15-22(19)20)8-7-21-11-18-13-24(33-3)23(32-2)12-17(18)6-9-29(21)27(30)31/h12-15,20-21H,6-11,16H2,1-5H3,(H,30,31).
What are the key properties of 4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 484.59 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 90739394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).