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

C17H18N6O2 — CID 146526738

IUPAC16-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
SMILESCC(C)n1c2c(c3c(N)ncnc31)-c1noc(C3CC3)c1C(=O)NC2
InChIInChI=1S/C17H18N6O2/c1-7(2)23-9-5-19-17(24)12-13(22-25-14(12)8-3-4-8)10(9)11-15(18)20-6-21-16(11)23/h6-8H,3-5H2,1-2H3,(H,19,24)(H2,18,20,21)
InChIKeyGBSKCXXIVDKDLB-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.37
Rot. Bonds2

About 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

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 (PubChem CID 146526738) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-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
PubChem CID146526738
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name16-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
SMILESCC(C)n1c2c(c3c(N)ncnc31)-c1noc(C3CC3)c1C(=O)NC2
InChIInChI=1S/C17H18N6O2/c1-7(2)23-9-5-19-17(24)12-13(22-25-14(12)8-3-4-8)10(9)11-15(18)20-6-21-16(11)23/h6-8H,3-5H2,1-2H3,(H,19,24)(H2,18,20,21)
InChIKeyGBSKCXXIVDKDLB-UHFFFAOYSA-N
XLogP2.37
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

US11603374, Example 32
CID 139331260
US11603374, Example 1
CID 139331362
US11603374, Example 15
CID 139331096
US11603374, Example 16
CID 139331187
3-(4-Amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 139331095
3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-N-methyl-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 139331186
16-Amino-5-cyclopropyl-11-pyrrolidin-3-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-one;2,2,2-trifluoroacetic acid
CID 146443734
16-Chloro-5-cyclopropyl-11-(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(17),13,15-hexaen-7-one
CID 146443802
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)-3,3,3-trifluoropropan-1-one
CID 146526795
(7R)-16-amino-5-cyclopropyl-11-(1,3-difluoropropan-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-7-ol
CID 146527140
16-Amino-5-cyclopropyl-11-(1,3-difluoropropan-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-7-ol
CID 146527142
(7S)-16-amino-5-cyclopropyl-11-(1,3-difluoropropan-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-7-ol
CID 146527144

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1c2c(c3c(N)ncnc31)-c1noc(C3CC3)c1C(=O)NC2.
What is the InChIKey of 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?
The InChIKey is GBSKCXXIVDKDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-7(2)23-9-5-19-17(24)12-13(22-25-14(12)8-3-4-8)10(9)11-15(18)20-6-21-16(11)23/h6-8H,3-5H2,1-2H3,(H,19,24)(H2,18,20,21).
What are the key properties of 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?
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 has a molecular weight of 338.37 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146526738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).