[(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate

C22H28N6O5 — CID 136634767

IUPAC[(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate
SMILESC[C@H]1C[C@@H](COC(=O)CCN2CCOCC2)O[C@H]1n1cc2c(N)cc(=O)nc3c2c1N=CN3
InChIInChI=1S/C22H28N6O5/c1-13-8-14(11-32-18(30)2-3-27-4-6-31-7-5-27)33-22(13)28-10-15-16(23)9-17(29)26-20-19(15)21(28)25-12-24-20/h9-10,12-14,22H,2-8,11,23H2,1H3,(H,24,25,26,29)/t13-,14-,22+/m0/s1
InChIKeyNVEGIKSAWITLHY-FBJOKTGGSA-N
MW456.50 g/mol
LogP1.25
Rot. Bonds6

About [(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate

[(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate (PubChem CID 136634767) has the molecular formula C22H28N6O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is [(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Name[(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate
PubChem CID136634767
Molecular FormulaC22H28N6O5
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name[(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate
SMILESC[C@H]1C[C@@H](COC(=O)CCN2CCOCC2)O[C@H]1n1cc2c(N)cc(=O)nc3c2c1N=CN3
InChIInChI=1S/C22H28N6O5/c1-13-8-14(11-32-18(30)2-3-27-4-6-31-7-5-27)33-22(13)28-10-15-16(23)9-17(29)26-20-19(15)21(28)25-12-24-20/h9-10,12-14,22H,2-8,11,23H2,1H3,(H,24,25,26,29)/t13-,14-,22+/m0/s1
InChIKeyNVEGIKSAWITLHY-FBJOKTGGSA-N
XLogP1.25
TPSA133.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate?
The IUPAC name of [(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate (CID 136634767) is [(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate.
What is the SMILES notation for [(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate?
The canonical SMILES for [(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate is C[C@H]1C[C@@H](COC(=O)CCN2CCOCC2)O[C@H]1n1cc2c(N)cc(=O)nc3c2c1N=CN3.
What is the InChIKey of [(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate?
The InChIKey is NVEGIKSAWITLHY-FBJOKTGGSA-N. The full InChI is InChI=1S/C22H28N6O5/c1-13-8-14(11-32-18(30)2-3-27-4-6-31-7-5-27)33-22(13)28-10-15-16(23)9-17(29)26-20-19(15)21(28)25-12-24-20/h9-10,12-14,22H,2-8,11,23H2,1H3,(H,24,25,26,29)/t13-,14-,22+/m0/s1.
What are the key properties of [(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate?
[(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate has a molecular weight of 456.50 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-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-methyloxolan-2-yl]methyl 3-morpholin-4-ylpropanoate is sourced from PubChem (CID 136634767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).