17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one

C18H20N6O — CID 164966834

IUPAC17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one
SMILESC=C1C=C2C=C(CCCCC(=O)c3cnn4c(NC)cc(nc34)N2)N1
InChIInChI=1S/C18H20N6O/c1-11-7-13-8-12(21-11)5-3-4-6-15(25)14-10-20-24-17(19-2)9-16(22-13)23-18(14)24/h7-10,19,21H,1,3-6H2,2H3,(H,22,23)
InChIKeyMVXOTNRRDRAHQJ-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.82
Rot. Bonds1

About 17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one

17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one (PubChem CID 164966834) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one.

Molecular Properties

Compound Name17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one
PubChem CID164966834
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one
SMILESC=C1C=C2C=C(CCCCC(=O)c3cnn4c(NC)cc(nc34)N2)N1
InChIInChI=1S/C18H20N6O/c1-11-7-13-8-12(21-11)5-3-4-6-15(25)14-10-20-24-17(19-2)9-16(22-13)23-18(14)24/h7-10,19,21H,1,3-6H2,2H3,(H,22,23)
InChIKeyMVXOTNRRDRAHQJ-UHFFFAOYSA-N
XLogP2.82
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one with MolForge

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Related Compounds

16-(methylamino)-2,6,14,15,18-pentazatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3(20),4,12(19),13,16-hexaen-11-one
CID 164948010
5-methyl-17-(methylamino)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
CID 165020312
17-(methylamino)-4-(trifluoromethyl)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
CID 164987790
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
5-methyl-17-(methylamino)-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
CID 164782537
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
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
17-(methylamino)-2,7,11,15,16,19-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),13(20),14,17-tetraene-6,12-dione
CID 155153444
4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one
CID 169191119
6-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one
CID 155153459
6-chloro-4-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
CID 167087227
4-chloro-21-fluoro-17-(methylamino)-8-oxa-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 164782541

Frequently Asked Questions

What is the IUPAC name of 17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one?
The IUPAC name of 17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one (CID 164966834) is 17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one.
What is the SMILES notation for 17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one?
The canonical SMILES for 17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one is C=C1C=C2C=C(CCCCC(=O)c3cnn4c(NC)cc(nc34)N2)N1.
What is the InChIKey of 17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one?
The InChIKey is MVXOTNRRDRAHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-11-7-13-8-12(21-11)5-3-4-6-15(25)14-10-20-24-17(19-2)9-16(22-13)23-18(14)24/h7-10,19,21H,1,3-6H2,2H3,(H,22,23).
What are the key properties of 17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one?
17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one has a molecular weight of 336.40 g/mol, XLogP of 2.82, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(methylamino)-5-methylidene-2,6,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,7(21),13(20),14,17-hexaen-12-one is sourced from PubChem (CID 164966834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).