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

C16H21N7O2 — CID 155153444

IUPAC17-(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
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCCN1CC(CCC1=O)N2
InChIInChI=1S/C16H21N7O2/c1-17-13-7-12-20-10-3-4-14(24)22(9-10)6-2-5-18-16(25)11-8-19-23(13)15(11)21-12/h7-8,10,17H,2-6,9H2,1H3,(H,18,25)(H,20,21)
InChIKeyJHBPRUQQCHODQL-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.31
Rot. Bonds1

About 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

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 (PubChem CID 155153444) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-(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
PubChem CID155153444
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name17-(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
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCCN1CC(CCC1=O)N2
InChIInChI=1S/C16H21N7O2/c1-17-13-7-12-20-10-3-4-14(24)22(9-10)6-2-5-18-16(25)11-8-19-23(13)15(11)21-12/h7-8,10,17H,2-6,9H2,1H3,(H,18,25)(H,20,21)
InChIKeyJHBPRUQQCHODQL-UHFFFAOYSA-N
XLogP0.31
TPSA103.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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CID 137449217
CID 137449217
CID 137449332
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CID 137449333
CID 137449333
CID 137449361
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CID 137449511
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1cc2nc3c(cnn13)C(=O)NCCCN1CC(CCC1=O)N2.
What is the InChIKey of 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?
The InChIKey is JHBPRUQQCHODQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2/c1-17-13-7-12-20-10-3-4-14(24)22(9-10)6-2-5-18-16(25)11-8-19-23(13)15(11)21-12/h7-8,10,17H,2-6,9H2,1H3,(H,18,25)(H,20,21).
What are the key properties of 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?
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 has a molecular weight of 343.39 g/mol, XLogP of 0.31, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155153444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).