(Z)-1-[amino(methyl)amino]-1-[10-[2-(dimethylamino)ethoxy]-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

C30H39N7O2 — CID 139354788

About (Z)-1-[amino(methyl)amino]-1-[10-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-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 139354788) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is (Z)-1-[amino(methyl)amino]-1-[10-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-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: 139354788
• Molecular Formula: C30H39N7O2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.32
• IUPAC Name: (Z)-1-[amino(methyl)amino]-1-[10-[2-(dimethylamino)ethoxy]-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(OCCN(C)C)c3n(C(c3ccccc3)C3CCOCC3)c2c1)N(C)N
• InChI: InChI=1S/C30H39N7O2/c1-20(31)27(36(4)32)23-18-25-26(34-19-23)24-10-13-33-30(39-17-14-35(2)3)29(24)37(25)28(21-8-6-5-7-9-21)22-11-15-38-16-12-22/h5-10,13,18-19,22,28H,11-12,14-17,31-32H2,1-4H3/b27-20-
• InChIKey: ZPMYYIWGUCYLME-OOAXWGSJSA-N
• XLogP: 3.99
• TPSA: 107.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	3.99
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-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-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 139354788) is (Z)-1-[amino(methyl)amino]-1-[10-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-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(OCCN(C)C)c3n(C(c3ccccc3)C3CCOCC3)c2c1)N(C)N.

What is the InChIKey of (Z)-1-[amino(methyl)amino]-1-[10-[2-(dimethylamino)ethoxy]-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 ZPMYYIWGUCYLME-OOAXWGSJSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-20(31)27(36(4)32)23-18-25-26(34-19-23)24-10-13-33-30(39-17-14-35(2)3)29(24)37(25)28(21-8-6-5-7-9-21)22-11-15-38-16-12-22/h5-10,13,18-19,22,28H,11-12,14-17,31-32H2,1-4H3/b27-20-.

What are the key properties of (Z)-1-[amino(methyl)amino]-1-[10-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-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 529.69 g/mol, XLogP of 3.99, 9 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-[2-(dimethylamino)ethoxy]-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 139354788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).