(Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine

C31H40N8O — CID 139354695

About (Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine

(Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine (PubChem CID 139354695) has the molecular formula C31H40N8O and a molecular weight of 540.72 g/mol. Its IUPAC name is (Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine.

Molecular Properties

• Compound Name: (Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
• PubChem CID: 139354695
• Molecular Formula: C31H40N8O
• Molecular Weight: 540.72 g/mol
• Exact Mass: 540.33
• IUPAC Name: (Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
• SMILES: C/C(N)=C(\c1cnc2c3ccnc(N4CCN(C)CC4)c3n(C(c3ccccc3)C3CCOCC3)c2c1)N(C)N
• InChI: InChI=1S/C31H40N8O/c1-21(32)28(37(3)33)24-19-26-27(35-20-24)25-9-12-34-31(38-15-13-36(2)14-16-38)30(25)39(26)29(22-7-5-4-6-8-22)23-10-17-40-18-11-23/h4-9,12,19-20,23,29H,10-11,13-18,32-33H2,1-3H3/b28-21-
• InChIKey: YUSUOUCKZKMTLT-HFTWOUSFSA-N
• XLogP: 3.81
• TPSA: 101.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.72
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine?

The IUPAC name of (Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine (CID 139354695) is (Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine.

What is the SMILES notation for (Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine?

The canonical SMILES for (Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine is C/C(N)=C(\c1cnc2c3ccnc(N4CCN(C)CC4)c3n(C(c3ccccc3)C3CCOCC3)c2c1)N(C)N.

What is the InChIKey of (Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine?

The InChIKey is YUSUOUCKZKMTLT-HFTWOUSFSA-N. The full InChI is InChI=1S/C31H40N8O/c1-21(32)28(37(3)33)24-19-26-27(35-20-24)25-9-12-34-31(38-15-13-36(2)14-16-38)30(25)39(26)29(22-7-5-4-6-8-22)23-10-17-40-18-11-23/h4-9,12,19-20,23,29H,10-11,13-18,32-33H2,1-3H3/b28-21-.

What are the key properties of (Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine?

(Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine has a molecular weight of 540.72 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine is sourced from PubChem (CID 139354695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).