11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C23H32N6O — CID 143887455

IUPAC11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCNc1ccc(CCNc2ncnc3oc4c(c23)CCN(CCCN(C)C)C4)cc1
InChIInChI=1S/C23H32N6O/c1-24-18-7-5-17(6-8-18)9-11-25-22-21-19-10-14-29(13-4-12-28(2)3)15-20(19)30-23(21)27-16-26-22/h5-8,16,24H,4,9-15H2,1-3H3,(H,25,26,27)
InChIKeyNAMIAIKXDFONGV-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.23
Rot. Bonds9

About 11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 143887455) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID143887455
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCNc1ccc(CCNc2ncnc3oc4c(c23)CCN(CCCN(C)C)C4)cc1
InChIInChI=1S/C23H32N6O/c1-24-18-7-5-17(6-8-18)9-11-25-22-21-19-10-14-29(13-4-12-28(2)3)15-20(19)30-23(21)27-16-26-22/h5-8,16,24H,4,9-15H2,1-3H3,(H,25,26,27)
InChIKeyNAMIAIKXDFONGV-UHFFFAOYSA-N
XLogP3.23
TPSA69.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 143887455) is 11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CNc1ccc(CCNc2ncnc3oc4c(c23)CCN(CCCN(C)C)C4)cc1.
What is the InChIKey of 11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is NAMIAIKXDFONGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-24-18-7-5-17(6-8-18)9-11-25-22-21-19-10-14-29(13-4-12-28(2)3)15-20(19)30-23(21)27-16-26-22/h5-8,16,24H,4,9-15H2,1-3H3,(H,25,26,27).
What are the key properties of 11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 408.55 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(dimethylamino)propyl]-N-[2-[4-(methylamino)phenyl]ethyl]-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 143887455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).