6-[3-[3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propoxy]phenyl]-9-methyl-2-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;propane

C32H47N5O2 — CID 145395967

About 6-[3-[3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propoxy]phenyl]-9-methyl-2-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;propane

6-[3-[3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propoxy]phenyl]-9-methyl-2-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;propane (PubChem CID 145395967) has the molecular formula C32H47N5O2 and a molecular weight of 533.76 g/mol. Its IUPAC name is 6-[3-[3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propoxy]phenyl]-9-methyl-2-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;propane.

Molecular Properties

• Compound Name: 6-[3-[3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propoxy]phenyl]-9-methyl-2-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;propane
• PubChem CID: 145395967
• Molecular Formula: C32H47N5O2
• Molecular Weight: 533.76 g/mol
• Exact Mass: 533.37
• IUPAC Name: 6-[3-[3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propoxy]phenyl]-9-methyl-2-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;propane
• SMILES: CCC.CCCc1ncc2c(n1)N(C)CCN(c1cccc(OCCCN(C)CCC3=CCCC=C3)c1)C2=O
• InChI: InChI=1S/C29H39N5O2.C3H8/c1-4-10-27-30-22-26-28(31-27)33(3)18-19-34(29(26)35)24-13-8-14-25(21-24)36-20-9-16-32(2)17-15-23-11-6-5-7-12-23;1-3-2/h6,8,11-14,21-22H,4-5,7,9-10,15-20H2,1-3H3;3H2,1-2H3
• InChIKey: ZONQHQKRKRJATI-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.76
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propoxy]phenyl]-9-methyl-2-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;propane?

The IUPAC name of 6-[3-[3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propoxy]phenyl]-9-methyl-2-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;propane (CID 145395967) is 6-[3-[3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propoxy]phenyl]-9-methyl-2-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;propane.

What is the SMILES notation for 6-[3-[3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propoxy]phenyl]-9-methyl-2-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;propane?

The canonical SMILES for 6-[3-[3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propoxy]phenyl]-9-methyl-2-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;propane is CCC.CCCc1ncc2c(n1)N(C)CCN(c1cccc(OCCCN(C)CCC3=CCCC=C3)c1)C2=O.

What is the InChIKey of 6-[3-[3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propoxy]phenyl]-9-methyl-2-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;propane?

The InChIKey is ZONQHQKRKRJATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2.C3H8/c1-4-10-27-30-22-26-28(31-27)33(3)18-19-34(29(26)35)24-13-8-14-25(21-24)36-20-9-16-32(2)17-15-23-11-6-5-7-12-23;1-3-2/h6,8,11-14,21-22H,4-5,7,9-10,15-20H2,1-3H3;3H2,1-2H3.

What are the key properties of 6-[3-[3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propoxy]phenyl]-9-methyl-2-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;propane?

6-[3-[3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propoxy]phenyl]-9-methyl-2-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;propane has a molecular weight of 533.76 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propoxy]phenyl]-9-methyl-2-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;propane is sourced from PubChem (CID 145395967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).