5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine

C13H13N5O2 — CID 164992076

IUPAC5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine
SMILESCc1onc2c1COCc1c-2c2c(N)ncnc2n1C
InChIInChI=1S/C13H13N5O2/c1-6-7-3-19-4-8-9(11(7)17-20-6)10-12(14)15-5-16-13(10)18(8)2/h5H,3-4H2,1-2H3,(H2,14,15,16)
InChIKeySPFVTMQRMKZTAF-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.54
Rot. Bonds

About 5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine

5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine (PubChem CID 164992076) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine.

Molecular Properties

Compound Name5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine
PubChem CID164992076
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine
SMILESCc1onc2c1COCc1c-2c2c(N)ncnc2n1C
InChIInChI=1S/C13H13N5O2/c1-6-7-3-19-4-8-9(11(7)17-20-6)10-12(14)15-5-16-13(10)18(8)2/h5H,3-4H2,1-2H3,(H2,14,15,16)
InChIKeySPFVTMQRMKZTAF-UHFFFAOYSA-N
XLogP1.54
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine with MolForge

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Related Compounds

16-amino-5-cyclopropyl-11-propan-2-yl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one
CID 146526867
6-bromo-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 169213181
16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one
CID 146526738
(7S)-5-cyclopropyl-7-methyl-11-[(2S)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine
CID 164987213
4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid
CID 155723166
16-amino-5-cyclopropyl-8-[2-(4-methylphenyl)ethyl]-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one
CID 165087784
5-cyclopropyl-11-(3,3-difluorocyclobutyl)-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine
CID 164987214
5-cyclopropyl-7-methylidene-7-oxo-11-propan-2-yl-4-oxa-7λ6-thia-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine
CID 164956816
7-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-6-[4-(2-methylprop-2-enylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 170154552
methyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate
CID 164731186
methyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate
CID 165017183
1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid
CID 175704050

Frequently Asked Questions

What is the IUPAC name of 5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine?
The IUPAC name of 5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine (CID 164992076) is 5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine.
What is the SMILES notation for 5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine?
The canonical SMILES for 5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine is Cc1onc2c1COCc1c-2c2c(N)ncnc2n1C.
What is the InChIKey of 5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine?
The InChIKey is SPFVTMQRMKZTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-6-7-3-19-4-8-9(11(7)17-20-6)10-12(14)15-5-16-13(10)18(8)2/h5H,3-4H2,1-2H3,(H2,14,15,16).
What are the key properties of 5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine?
5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine has a molecular weight of 271.28 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethyl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine is sourced from PubChem (CID 164992076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).