5-methoxy-15-methyl-10-(3-piperidin-1-ylpropylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one

C24H28N4O2 — CID 89293874

About 5-methoxy-15-methyl-10-(3-piperidin-1-ylpropylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one

5-methoxy-15-methyl-10-(3-piperidin-1-ylpropylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one (PubChem CID 89293874) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 5-methoxy-15-methyl-10-(3-piperidin-1-ylpropylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one.

Molecular Properties

• Compound Name: 5-methoxy-15-methyl-10-(3-piperidin-1-ylpropylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
• PubChem CID: 89293874
• Molecular Formula: C24H28N4O2
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.22
• IUPAC Name: 5-methoxy-15-methyl-10-(3-piperidin-1-ylpropylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
• SMILES: COc1ccc2c(c1)c(=O)c1c(NCCCN3CCCCC3)ccc3nc(C)n2c31
• InChI: InChI=1S/C24H28N4O2/c1-16-26-20-9-8-19(25-11-6-14-27-12-4-3-5-13-27)22-23(20)28(16)21-10-7-17(30-2)15-18(21)24(22)29/h7-10,15,25H,3-6,11-14H2,1-2H3
• InChIKey: CKTKWAAZJGKSRP-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 58.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-15-methyl-10-(3-piperidin-1-ylpropylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one?

The IUPAC name of 5-methoxy-15-methyl-10-(3-piperidin-1-ylpropylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one (CID 89293874) is 5-methoxy-15-methyl-10-(3-piperidin-1-ylpropylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one.

What is the SMILES notation for 5-methoxy-15-methyl-10-(3-piperidin-1-ylpropylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one?

The canonical SMILES for 5-methoxy-15-methyl-10-(3-piperidin-1-ylpropylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one is COc1ccc2c(c1)c(=O)c1c(NCCCN3CCCCC3)ccc3nc(C)n2c31.

What is the InChIKey of 5-methoxy-15-methyl-10-(3-piperidin-1-ylpropylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one?

The InChIKey is CKTKWAAZJGKSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-16-26-20-9-8-19(25-11-6-14-27-12-4-3-5-13-27)22-23(20)28(16)21-10-7-17(30-2)15-18(21)24(22)29/h7-10,15,25H,3-6,11-14H2,1-2H3.

What are the key properties of 5-methoxy-15-methyl-10-(3-piperidin-1-ylpropylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one?

5-methoxy-15-methyl-10-(3-piperidin-1-ylpropylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one has a molecular weight of 404.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-15-methyl-10-(3-piperidin-1-ylpropylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one is sourced from PubChem (CID 89293874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).