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

C28H37N3O5 — CID 91382587

IUPAC2-[[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
SMILESCOc1cc2c(cc1OC)CCN(C(=O)CCN(C)CC1Cc3cc(OC(C)C(N)=O)ccc31)CC2
InChIInChI=1S/C28H37N3O5/c1-18(28(29)33)36-23-5-6-24-21(14-23)13-22(24)17-30(2)10-9-27(32)31-11-7-19-15-25(34-3)26(35-4)16-20(19)8-12-31/h5-6,14-16,18,22H,7-13,17H2,1-4H3,(H2,29,33)
InChIKeyVDBHNTADKLAWJD-UHFFFAOYSA-N
MW495.62 g/mol
LogP2.55
Rot. Bonds10

About 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

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 (PubChem CID 91382587) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID91382587
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name2-[[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
SMILESCOc1cc2c(cc1OC)CCN(C(=O)CCN(C)CC1Cc3cc(OC(C)C(N)=O)ccc31)CC2
InChIInChI=1S/C28H37N3O5/c1-18(28(29)33)36-23-5-6-24-21(14-23)13-22(24)17-30(2)10-9-27(32)31-11-7-19-15-25(34-3)26(35-4)16-20(19)8-12-31/h5-6,14-16,18,22H,7-13,17H2,1-4H3,(H2,29,33)
InChIKeyVDBHNTADKLAWJD-UHFFFAOYSA-N
XLogP2.55
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate
CID 68974981
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
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[[3-[(2-methylpropan-2-yl)oxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methylamino]propan-1-one
CID 68533469
[6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate
CID 150231024
2-[[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]-N-methylacetamide
CID 68971897
3-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 68532871
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
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
N-cyclopropyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
CID 113115388
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(5-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one
CID 68533265
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(3-methoxy-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one
CID 68529720
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one
CID 68529719

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC)CCN(C(=O)CCN(C)CC1Cc3cc(OC(C)C(N)=O)ccc31)CC2.
What is the InChIKey of 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?
The InChIKey is VDBHNTADKLAWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-18(28(29)33)36-23-5-6-24-21(14-23)13-22(24)17-30(2)10-9-27(32)31-11-7-19-15-25(34-3)26(35-4)16-20(19)8-12-31/h5-6,14-16,18,22H,7-13,17H2,1-4H3,(H2,29,33).
What are the key properties of 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?
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 has a molecular weight of 495.62 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91382587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).