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

C17H20N6O2S — CID 164956816

IUPAC5-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
SMILESC=S1(=O)NCc2c(c3c(N)ncnc3n2C(C)C)-c2noc(C3CC3)c21
InChIInChI=1S/C17H20N6O2S/c1-8(2)23-10-6-21-26(3,24)15-13(22-25-14(15)9-4-5-9)11(10)12-16(18)19-7-20-17(12)23/h7-9H,3-6H2,1-2H3,(H,21,24)(H2,18,19,20)
InChIKeyWNWKXCJWXDXRSY-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.22
Rot. Bonds2

About 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

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 (PubChem CID 164956816) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID164956816
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name5-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
SMILESC=S1(=O)NCc2c(c3c(N)ncnc3n2C(C)C)-c2noc(C3CC3)c21
InChIInChI=1S/C17H20N6O2S/c1-8(2)23-10-6-21-26(3,24)15-13(22-25-14(15)9-4-5-9)11(10)12-16(18)19-7-20-17(12)23/h7-9H,3-6H2,1-2H3,(H,21,24)(H2,18,19,20)
InChIKeyWNWKXCJWXDXRSY-UHFFFAOYSA-N
XLogP2.22
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
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-(5-cyclopropyl-4-methyl-1,2-oxazol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;ethane
CID 142624730
3-(5-cyclopropyl-4-pyrimidin-2-yl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 139331397
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
16-amino-5-cyclopropyl-11-(1-methylpyrazol-4-yl)-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol;2,2,2-trifluoroacetic acid
CID 175704085
1-[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)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 175745009

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=S1(=O)NCc2c(c3c(N)ncnc3n2C(C)C)-c2noc(C3CC3)c21.
What is the InChIKey of 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?
The InChIKey is WNWKXCJWXDXRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-8(2)23-10-6-21-26(3,24)15-13(22-25-14(15)9-4-5-9)11(10)12-16(18)19-7-20-17(12)23/h7-9H,3-6H2,1-2H3,(H,21,24)(H2,18,19,20).
What are the key properties of 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?
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 has a molecular weight of 372.45 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164956816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).