[4-acetyloxy-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C25H31N5O8 — CID 135879971

IUPAC[4-acetyloxy-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(=O)OC1(C)C(OC(=O)C(C)C)C(COC(=O)C(C)C)OC1n1cc2c(N)cc(=O)nc3c2c1N=CN3
InChIInChI=1S/C25H31N5O8/c1-11(2)22(33)35-9-16-19(37-23(34)12(3)4)25(6,38-13(5)31)24(36-16)30-8-14-15(26)7-17(32)29-20-18(14)21(30)28-10-27-20/h7-8,10-12,16,19,24H,9,26H2,1-6H3,(H,27,28,29,32)
InChIKeyFPNSOXJEQWJMRZ-UHFFFAOYSA-N
MW529.55 g/mol
LogP2.05
Rot. Bonds7

About [4-acetyloxy-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[4-acetyloxy-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 135879971) has the molecular formula C25H31N5O8 and a molecular weight of 529.55 g/mol. Its IUPAC name is [4-acetyloxy-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-acetyloxy-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID135879971
Molecular FormulaC25H31N5O8
Molecular Weight529.55 g/mol
Exact Mass529.22
IUPAC Name[4-acetyloxy-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(=O)OC1(C)C(OC(=O)C(C)C)C(COC(=O)C(C)C)OC1n1cc2c(N)cc(=O)nc3c2c1N=CN3
InChIInChI=1S/C25H31N5O8/c1-11(2)22(33)35-9-16-19(37-23(34)12(3)4)25(6,38-13(5)31)24(36-16)30-8-14-15(26)7-17(32)29-20-18(14)21(30)28-10-27-20/h7-8,10-12,16,19,24H,9,26H2,1-6H3,(H,27,28,29,32)
InChIKeyFPNSOXJEQWJMRZ-UHFFFAOYSA-N
XLogP2.05
TPSA173.43 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [4-acetyloxy-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 135879971) is [4-acetyloxy-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-acetyloxy-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [4-acetyloxy-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is CC(=O)OC1(C)C(OC(=O)C(C)C)C(COC(=O)C(C)C)OC1n1cc2c(N)cc(=O)nc3c2c1N=CN3.
What is the InChIKey of [4-acetyloxy-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is FPNSOXJEQWJMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O8/c1-11(2)22(33)35-9-16-19(37-23(34)12(3)4)25(6,38-13(5)31)24(36-16)30-8-14-15(26)7-17(32)29-20-18(14)21(30)28-10-27-20/h7-8,10-12,16,19,24H,9,26H2,1-6H3,(H,27,28,29,32).
What are the key properties of [4-acetyloxy-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
[4-acetyloxy-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 529.55 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-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-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 135879971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).