12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine

C32H38N10O2 — CID 11284804

IUPAC12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
SMILESCOc1ccc2nc(NCCCN3CCN(CCCNc4nc5ccc(OC)nc5n5cccc45)CC3)c3cccn3c2n1
InChIInChI=1S/C32H38N10O2/c1-43-27-11-9-23-31(37-27)41-17-3-7-25(41)29(35-23)33-13-5-15-39-19-21-40(22-20-39)16-6-14-34-30-26-8-4-18-42(26)32-24(36-30)10-12-28(38-32)44-2/h3-4,7-12,17-18H,5-6,13-16,19-22H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyASVAHVSIHWFZQT-UHFFFAOYSA-N
MW594.72 g/mol
LogP4.02
Rot. Bonds12

About 12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine

12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine (PubChem CID 11284804) has the molecular formula C32H38N10O2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine.

Molecular Properties

Compound Name12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
PubChem CID11284804
Molecular FormulaC32H38N10O2
Molecular Weight594.72 g/mol
Exact Mass594.32
IUPAC Name12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
SMILESCOc1ccc2nc(NCCCN3CCN(CCCNc4nc5ccc(OC)nc5n5cccc45)CC3)c3cccn3c2n1
InChIInChI=1S/C32H38N10O2/c1-43-27-11-9-23-31(37-27)41-17-3-7-25(41)29(35-23)33-13-5-15-39-19-21-40(22-20-39)16-6-14-34-30-26-8-4-18-42(26)32-24(36-30)10-12-28(38-32)44-2/h3-4,7-12,17-18H,5-6,13-16,19-22H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyASVAHVSIHWFZQT-UHFFFAOYSA-N
XLogP4.02
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The IUPAC name of 12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine (CID 11284804) is 12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine.
What is the SMILES notation for 12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The canonical SMILES for 12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine is COc1ccc2nc(NCCCN3CCN(CCCNc4nc5ccc(OC)nc5n5cccc45)CC3)c3cccn3c2n1.
What is the InChIKey of 12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The InChIKey is ASVAHVSIHWFZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N10O2/c1-43-27-11-9-23-31(37-27)41-17-3-7-25(41)29(35-23)33-13-5-15-39-19-21-40(22-20-39)16-6-14-34-30-26-8-4-18-42(26)32-24(36-30)10-12-28(38-32)44-2/h3-4,7-12,17-18H,5-6,13-16,19-22H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of 12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine has a molecular weight of 594.72 g/mol, XLogP of 4.02, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-N-[3-[4-[3-[(12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)amino]propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine is sourced from PubChem (CID 11284804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).