[5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate

C21H25N5O7 — CID 135879968

IUPAC[5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate
SMILESCCC(=O)OCC1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)C(C)(O)C1OC(=O)CC
InChIInChI=1S/C21H25N5O7/c1-4-14(28)31-8-12-17(33-15(29)5-2)21(3,30)20(32-12)26-7-10-11(22)6-13(27)25-18-16(10)19(26)24-9-23-18/h6-7,9,12,17,20,30H,4-5,8,22H2,1-3H3,(H,23,24,25,27)
InChIKeyWNCDFXBSOQYOIQ-UHFFFAOYSA-N
MW459.46 g/mol
LogP0.99
Rot. Bonds6

About [5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate

[5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate (PubChem CID 135879968) has the molecular formula C21H25N5O7 and a molecular weight of 459.46 g/mol. Its IUPAC name is [5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate
PubChem CID135879968
Molecular FormulaC21H25N5O7
Molecular Weight459.46 g/mol
Exact Mass459.18
IUPAC Name[5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate
SMILESCCC(=O)OCC1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)C(C)(O)C1OC(=O)CC
InChIInChI=1S/C21H25N5O7/c1-4-14(28)31-8-12-17(33-15(29)5-2)21(3,30)20(32-12)26-7-10-11(22)6-13(27)25-18-16(10)19(26)24-9-23-18/h6-7,9,12,17,20,30H,4-5,8,22H2,1-3H3,(H,23,24,25,27)
InChIKeyWNCDFXBSOQYOIQ-UHFFFAOYSA-N
XLogP0.99
TPSA167.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate?
The IUPAC name of [5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate (CID 135879968) is [5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate.
What is the SMILES notation for [5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate?
The canonical SMILES for [5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate is CCC(=O)OCC1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)C(C)(O)C1OC(=O)CC.
What is the InChIKey of [5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate?
The InChIKey is WNCDFXBSOQYOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O7/c1-4-14(28)31-8-12-17(33-15(29)5-2)21(3,30)20(32-12)26-7-10-11(22)6-13(27)25-18-16(10)19(26)24-9-23-18/h6-7,9,12,17,20,30H,4-5,8,22H2,1-3H3,(H,23,24,25,27).
What are the key properties of [5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate?
[5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate has a molecular weight of 459.46 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate is sourced from PubChem (CID 135879968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).