4-[2-(dimethylamino)ethylsulfinyl]-1-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one

C27H46N4O3S — CID 142097815

About 4-[2-(dimethylamino)ethylsulfinyl]-1-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one

4-[2-(dimethylamino)ethylsulfinyl]-1-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one (PubChem CID 142097815) has the molecular formula C27H46N4O3S and a molecular weight of 506.76 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylsulfinyl]-1-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: 4-[2-(dimethylamino)ethylsulfinyl]-1-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one
• PubChem CID: 142097815
• Molecular Formula: C27H46N4O3S
• Molecular Weight: 506.76 g/mol
• Exact Mass: 506.33
• IUPAC Name: 4-[2-(dimethylamino)ethylsulfinyl]-1-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one
• SMILES: CCCN(CCCCN1CCCN(S(=O)CCN(C)C)CC1=O)C1CCc2ccc(OC)cc2C1
• InChI: InChI=1S/C27H46N4O3S/c1-5-13-29(25-11-9-23-10-12-26(34-4)21-24(23)20-25)14-6-7-15-30-16-8-17-31(22-27(30)32)35(33)19-18-28(2)3/h10,12,21,25H,5-9,11,13-20,22H2,1-4H3
• InChIKey: ZNWAPFGPUWICKV-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.76
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylsulfinyl]-1-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one?

The IUPAC name of 4-[2-(dimethylamino)ethylsulfinyl]-1-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one (CID 142097815) is 4-[2-(dimethylamino)ethylsulfinyl]-1-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one.

What is the SMILES notation for 4-[2-(dimethylamino)ethylsulfinyl]-1-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one?

The canonical SMILES for 4-[2-(dimethylamino)ethylsulfinyl]-1-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one is CCCN(CCCCN1CCCN(S(=O)CCN(C)C)CC1=O)C1CCc2ccc(OC)cc2C1.

What is the InChIKey of 4-[2-(dimethylamino)ethylsulfinyl]-1-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one?

The InChIKey is ZNWAPFGPUWICKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O3S/c1-5-13-29(25-11-9-23-10-12-26(34-4)21-24(23)20-25)14-6-7-15-30-16-8-17-31(22-27(30)32)35(33)19-18-28(2)3/h10,12,21,25H,5-9,11,13-20,22H2,1-4H3.

What are the key properties of 4-[2-(dimethylamino)ethylsulfinyl]-1-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one?

4-[2-(dimethylamino)ethylsulfinyl]-1-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one has a molecular weight of 506.76 g/mol, XLogP of 2.80, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylamino)ethylsulfinyl]-1-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one is sourced from PubChem (CID 142097815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).