16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one

C15H17N7O — CID 164948008

IUPAC16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one
SMILESCNc1cc2nc3c(cnn13)C(=O)CCCCn1ccc(n1)N2
InChIInChI=1S/C15H17N7O/c1-16-14-8-13-18-12-5-7-21(20-12)6-3-2-4-11(23)10-9-17-22(14)15(10)19-13/h5,7-9,16H,2-4,6H2,1H3,(H,18,19,20)
InChIKeyCVZAKJPPTNJUDK-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.08
Rot. Bonds1

About 16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one

16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one (PubChem CID 164948008) has the molecular formula C15H17N7O and a molecular weight of 311.35 g/mol. Its IUPAC name is 16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one.

Molecular Properties

Compound Name16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one
PubChem CID164948008
Molecular FormulaC15H17N7O
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one
SMILESCNc1cc2nc3c(cnn13)C(=O)CCCCn1ccc(n1)N2
InChIInChI=1S/C15H17N7O/c1-16-14-8-13-18-12-5-7-21(20-12)6-3-2-4-11(23)10-9-17-22(14)15(10)19-13/h5,7-9,16H,2-4,6H2,1H3,(H,18,19,20)
InChIKeyCVZAKJPPTNJUDK-UHFFFAOYSA-N
XLogP2.08
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one?
The IUPAC name of 16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one (CID 164948008) is 16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one.
What is the SMILES notation for 16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one?
The canonical SMILES for 16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one is CNc1cc2nc3c(cnn13)C(=O)CCCCn1ccc(n1)N2.
What is the InChIKey of 16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one?
The InChIKey is CVZAKJPPTNJUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O/c1-16-14-8-13-18-12-5-7-21(20-12)6-3-2-4-11(23)10-9-17-22(14)15(10)19-13/h5,7-9,16H,2-4,6H2,1H3,(H,18,19,20).
What are the key properties of 16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one?
16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one has a molecular weight of 311.35 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(methylamino)-2,6,14,15,18,20-hexazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one is sourced from PubChem (CID 164948008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).