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-heptaen-12-one

C17H18N6O — CID 155153565

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-heptaen-12-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCCc1cccc(c1)N2
InChIInChI=1S/C17H18N6O/c1-18-15-9-14-21-12-6-2-4-11(8-12)5-3-7-19-17(24)13-10-20-23(15)16(13)22-14/h2,4,6,8-10,18H,3,5,7H2,1H3,(H,19,24)(H,21,22)
InChIKeyTWNQXFDQQVYTQB-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.19
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-heptaen-12-one

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-heptaen-12-one (PubChem CID 155153565) has the molecular formula C17H18N6O and a molecular weight of 322.37 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-heptaen-12-one.

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-heptaen-12-one
PubChem CID155153565
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
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-heptaen-12-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCCc1cccc(c1)N2
InChIInChI=1S/C17H18N6O/c1-18-15-9-14-21-12-6-2-4-11(8-12)5-3-7-19-17(24)13-10-20-23(15)16(13)22-14/h2,4,6,8-10,18H,3,5,7H2,1H3,(H,19,24)(H,21,22)
InChIKeyTWNQXFDQQVYTQB-UHFFFAOYSA-N
XLogP2.19
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-heptaen-12-one 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-heptaen-12-one?
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-heptaen-12-one (CID 155153565) 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-heptaen-12-one.
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-heptaen-12-one?
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-heptaen-12-one is CNc1cc2nc3c(cnn13)C(=O)NCCCc1cccc(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-heptaen-12-one?
The InChIKey is TWNQXFDQQVYTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-18-15-9-14-21-12-6-2-4-11(8-12)5-3-7-19-17(24)13-10-20-23(15)16(13)22-14/h2,4,6,8-10,18H,3,5,7H2,1H3,(H,19,24)(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-heptaen-12-one?
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-heptaen-12-one has a molecular weight of 322.37 g/mol, XLogP of 2.19, 1 rotatable bonds, 3 hydrogen bond donors, and 6 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-heptaen-12-one is sourced from PubChem (CID 155153565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).