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

C32H44N2O5 — CID 68531240

About 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

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 (PubChem CID 68531240) has the molecular formula C32H44N2O5 and a molecular weight of 536.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 68531240
• Molecular Formula: C32H44N2O5
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.33
• IUPAC Name: 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
• SMILES: COc1cc2c(cc1OC)CCN(C(=O)CCN(CC1CCCC1)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
• InChI: InChI=1S/C32H44N2O5/c1-36-28-16-23-9-13-34(14-10-24(23)17-29(28)37-2)32(35)11-12-33(20-22-7-5-6-8-22)21-26-15-25-18-30(38-3)31(39-4)19-27(25)26/h16-19,22,26H,5-15,20-21H2,1-4H3/t26-/m1/s1
• InChIKey: PSDJOGDPVJKHDX-AREMUKBSSA-N
• XLogP: 4.87
• TPSA: 60.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc2c(cc1OC)CCN(C(=O)CCN(CC1CCCC1)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2.

What is the InChIKey of 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?

The InChIKey is PSDJOGDPVJKHDX-AREMUKBSSA-N. The full InChI is InChI=1S/C32H44N2O5/c1-36-28-16-23-9-13-34(14-10-24(23)17-29(28)37-2)32(35)11-12-33(20-22-7-5-6-8-22)21-26-15-25-18-30(38-3)31(39-4)19-27(25)26/h16-19,22,26H,5-15,20-21H2,1-4H3/t26-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 536.71 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 68531240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).