17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione

C17H16N6O2 — CID 155153540

IUPAC17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCC(=O)c1cccc(c1)N2
InChIInChI=1S/C17H16N6O2/c1-18-15-8-14-21-11-4-2-3-10(7-11)13(24)5-6-19-17(25)12-9-20-23(15)16(12)22-14/h2-4,7-9,18H,5-6H2,1H3,(H,19,25)(H,21,22)
InChIKeyYVHXLRVTJBXVRQ-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.83
Rot. Bonds1

About 17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione

17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione (PubChem CID 155153540) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione.

Molecular Properties

Compound Name17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione
PubChem CID155153540
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCC(=O)c1cccc(c1)N2
InChIInChI=1S/C17H16N6O2/c1-18-15-8-14-21-11-4-2-3-10(7-11)13(24)5-6-19-17(25)12-9-20-23(15)16(12)22-14/h2-4,7-9,18H,5-6H2,1H3,(H,19,25)(H,21,22)
InChIKeyYVHXLRVTJBXVRQ-UHFFFAOYSA-N
XLogP1.83
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione?
The IUPAC name of 17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione (CID 155153540) is 17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione.
What is the SMILES notation for 17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione?
The canonical SMILES for 17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione is CNc1cc2nc3c(cnn13)C(=O)NCCC(=O)c1cccc(c1)N2.
What is the InChIKey of 17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione?
The InChIKey is YVHXLRVTJBXVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-18-15-8-14-21-11-4-2-3-10(7-11)13(24)5-6-19-17(25)12-9-20-23(15)16(12)22-14/h2-4,7-9,18H,5-6H2,1H3,(H,19,25)(H,21,22).
What are the key properties of 17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione?
17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione has a molecular weight of 336.36 g/mol, XLogP of 1.83, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione is sourced from PubChem (CID 155153540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).