4-(16-hydroxy-6,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-3-yl)butanal;N-methyl-1-phenylmethanamine

C32H41N3O2 — CID 143335702

About 4-(16-hydroxy-6,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-3-yl)butanal;N-methyl-1-phenylmethanamine

4-(16-hydroxy-6,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-3-yl)butanal;N-methyl-1-phenylmethanamine (PubChem CID 143335702) has the molecular formula C32H41N3O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 4-(16-hydroxy-6,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-3-yl)butanal;N-methyl-1-phenylmethanamine.

Molecular Properties

• Compound Name: 4-(16-hydroxy-6,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-3-yl)butanal;N-methyl-1-phenylmethanamine
• PubChem CID: 143335702
• Molecular Formula: C32H41N3O2
• Molecular Weight: 499.70 g/mol
• Exact Mass: 499.32
• IUPAC Name: 4-(16-hydroxy-6,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-3-yl)butanal;N-methyl-1-phenylmethanamine
• SMILES: CNCc1ccccc1.Cn1cc2c(n1)C1(C)CCC3c4ccc(O)cc4CCC3C1C2CCCC=O
• InChI: InChI=1S/C24H30N2O2.C8H11N/c1-24-11-10-18-17-9-7-16(28)13-15(17)6-8-20(18)22(24)19(5-3-4-12-27)21-14-26(2)25-23(21)24;1-9-7-8-5-3-2-4-6-8/h7,9,12-14,18-20,22,28H,3-6,8,10-11H2,1-2H3;2-6,9H,7H2,1H3
• InChIKey: SDMHJFHRRKBHSL-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.70
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(16-hydroxy-6,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-3-yl)butanal;N-methyl-1-phenylmethanamine?

The IUPAC name of 4-(16-hydroxy-6,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-3-yl)butanal;N-methyl-1-phenylmethanamine (CID 143335702) is 4-(16-hydroxy-6,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-3-yl)butanal;N-methyl-1-phenylmethanamine.

What is the SMILES notation for 4-(16-hydroxy-6,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-3-yl)butanal;N-methyl-1-phenylmethanamine?

The canonical SMILES for 4-(16-hydroxy-6,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-3-yl)butanal;N-methyl-1-phenylmethanamine is CNCc1ccccc1.Cn1cc2c(n1)C1(C)CCC3c4ccc(O)cc4CCC3C1C2CCCC=O.

What is the InChIKey of 4-(16-hydroxy-6,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-3-yl)butanal;N-methyl-1-phenylmethanamine?

The InChIKey is SDMHJFHRRKBHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2.C8H11N/c1-24-11-10-18-17-9-7-16(28)13-15(17)6-8-20(18)22(24)19(5-3-4-12-27)21-14-26(2)25-23(21)24;1-9-7-8-5-3-2-4-6-8/h7,9,12-14,18-20,22,28H,3-6,8,10-11H2,1-2H3;2-6,9H,7H2,1H3.

What are the key properties of 4-(16-hydroxy-6,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-3-yl)butanal;N-methyl-1-phenylmethanamine?

4-(16-hydroxy-6,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-3-yl)butanal;N-methyl-1-phenylmethanamine has a molecular weight of 499.70 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(16-hydroxy-6,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-3-yl)butanal;N-methyl-1-phenylmethanamine is sourced from PubChem (CID 143335702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).