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

C26H28N6O2 — CID 165087784

IUPAC16-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
SMILESCc1ccc(CCN2Cc3c(c4c(N)ncnc4n3C(C)C)-c3noc(C4CC4)c3C2=O)cc1
InChIInChI=1S/C26H28N6O2/c1-14(2)32-18-12-31(11-10-16-6-4-15(3)5-7-16)26(33)21-22(30-34-23(21)17-8-9-17)19(18)20-24(27)28-13-29-25(20)32/h4-7,13-14,17H,8-12H2,1-3H3,(H2,27,28,29)
InChIKeyJSKVENGKLDPTAT-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.63
Rot. Bonds5

About 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

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 (PubChem CID 165087784) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-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
PubChem CID165087784
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name16-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
SMILESCc1ccc(CCN2Cc3c(c4c(N)ncnc4n3C(C)C)-c3noc(C4CC4)c3C2=O)cc1
InChIInChI=1S/C26H28N6O2/c1-14(2)32-18-12-31(11-10-16-6-4-15(3)5-7-16)26(33)21-22(30-34-23(21)17-8-9-17)19(18)20-24(27)28-13-29-25(20)32/h4-7,13-14,17H,8-12H2,1-3H3,(H2,27,28,29)
InChIKeyJSKVENGKLDPTAT-UHFFFAOYSA-N
XLogP4.63
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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
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
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
(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
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
3-(5-cyclopropyl-4-pyrimidin-2-yl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 139331397
5-(5-cyclopropyl-4-methyl-1,2-oxazol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;ethane
CID 142624730
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CCN2Cc3c(c4c(N)ncnc4n3C(C)C)-c3noc(C4CC4)c3C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is JSKVENGKLDPTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-14(2)32-18-12-31(11-10-16-6-4-15(3)5-7-16)26(33)21-22(30-34-23(21)17-8-9-17)19(18)20-24(27)28-13-29-25(20)32/h4-7,13-14,17H,8-12H2,1-3H3,(H2,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 456.55 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165087784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).