16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one

C16H16N6O — CID 155153566

IUPAC16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCc1cccc(c1)N2
InChIInChI=1S/C16H16N6O/c1-17-14-8-13-20-11-4-2-3-10(7-11)5-6-18-16(23)12-9-19-22(14)15(12)21-13/h2-4,7-9,17H,5-6H2,1H3,(H,18,23)(H,20,21)
InChIKeyCBFJKERNYSJJOP-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.80
Rot. Bonds1

About 16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one

16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one (PubChem CID 155153566) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one.

Molecular Properties

Compound Name16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one
PubChem CID155153566
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCc1cccc(c1)N2
InChIInChI=1S/C16H16N6O/c1-17-14-8-13-20-11-4-2-3-10(7-11)5-6-18-16(23)12-9-19-22(14)15(12)21-13/h2-4,7-9,17H,5-6H2,1H3,(H,18,23)(H,20,21)
InChIKeyCBFJKERNYSJJOP-UHFFFAOYSA-N
XLogP1.80
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one?
The IUPAC name of 16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one (CID 155153566) is 16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one.
What is the SMILES notation for 16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one?
The canonical SMILES for 16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one is CNc1cc2nc3c(cnn13)C(=O)NCCc1cccc(c1)N2.
What is the InChIKey of 16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one?
The InChIKey is CBFJKERNYSJJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c1-17-14-8-13-20-11-4-2-3-10(7-11)5-6-18-16(23)12-9-19-22(14)15(12)21-13/h2-4,7-9,17H,5-6H2,1H3,(H,18,23)(H,20,21).
What are the key properties of 16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one?
16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one has a molecular weight of 308.35 g/mol, XLogP of 1.80, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one is sourced from PubChem (CID 155153566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).