[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)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl propanoate

C18H21N5O6 — CID 135879969

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)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl propanoate
SMILESCCC(=O)OCC1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)C(C)(O)C1O
InChIInChI=1S/C18H21N5O6/c1-3-12(25)28-6-10-14(26)18(2,27)17(29-10)23-5-8-9(19)4-11(24)22-15-13(8)16(23)21-7-20-15/h4-5,7,10,14,17,26-27H,3,6,19H2,1-2H3,(H,20,21,22,24)
InChIKeyBADHDJTVZJTFLL-UHFFFAOYSA-N
MW403.40 g/mol
LogP0.03
Rot. Bonds4

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)-3,4-dihydroxy-4-methyloxolan-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)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl propanoate (PubChem CID 135879969) has the molecular formula C18H21N5O6 and a molecular weight of 403.40 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)-3,4-dihydroxy-4-methyloxolan-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)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl propanoate
PubChem CID135879969
Molecular FormulaC18H21N5O6
Molecular Weight403.40 g/mol
Exact Mass403.15
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)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl propanoate
SMILESCCC(=O)OCC1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)C(C)(O)C1O
InChIInChI=1S/C18H21N5O6/c1-3-12(25)28-6-10-14(26)18(2,27)17(29-10)23-5-8-9(19)4-11(24)22-15-13(8)16(23)21-7-20-15/h4-5,7,10,14,17,26-27H,3,6,19H2,1-2H3,(H,20,21,22,24)
InChIKeyBADHDJTVZJTFLL-UHFFFAOYSA-N
XLogP0.03
TPSA161.29 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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)-3,4-dihydroxy-4-methyloxolan-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)-3,4-dihydroxy-4-methyloxolan-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)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl propanoate (CID 135879969) 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)-3,4-dihydroxy-4-methyloxolan-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)-3,4-dihydroxy-4-methyloxolan-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)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl propanoate is CCC(=O)OCC1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)C(C)(O)C1O.
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)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl propanoate?
The InChIKey is BADHDJTVZJTFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O6/c1-3-12(25)28-6-10-14(26)18(2,27)17(29-10)23-5-8-9(19)4-11(24)22-15-13(8)16(23)21-7-20-15/h4-5,7,10,14,17,26-27H,3,6,19H2,1-2H3,(H,20,21,22,24).
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)-3,4-dihydroxy-4-methyloxolan-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)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl propanoate has a molecular weight of 403.40 g/mol, XLogP of 0.03, 4 rotatable bonds, 4 hydrogen bond donors, and 11 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)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl propanoate is sourced from PubChem (CID 135879969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).