[5-(3-amino-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-2-(hydroxymethyl)-4-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

C23H29N5O7 — CID 68849722

IUPAC[5-(3-amino-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-2-(hydroxymethyl)-4-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1C(CO)OC(n2cc3c(N)cc4c(=O)[nH]ncc(n2)c34)C1(C)OC(=O)C(C)C
InChIInChI=1S/C23H29N5O7/c1-10(2)20(31)34-18-16(9-29)33-22(23(18,5)35-21(32)11(3)4)28-8-13-14(24)6-12-17(13)15(27-28)7-25-26-19(12)30/h6-8,10-11,16,18,22,29H,9,24H2,1-5H3,(H,26,30)
InChIKeyLXHBYSGCQIPXCX-UHFFFAOYSA-N
MW487.51 g/mol
LogP1.27
Rot. Bonds6

About [5-(3-amino-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-2-(hydroxymethyl)-4-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

[5-(3-amino-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-2-(hydroxymethyl)-4-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 68849722) has the molecular formula C23H29N5O7 and a molecular weight of 487.51 g/mol. Its IUPAC name is [5-(3-amino-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-2-(hydroxymethyl)-4-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[5-(3-amino-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-2-(hydroxymethyl)-4-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
PubChem CID68849722
Molecular FormulaC23H29N5O7
Molecular Weight487.51 g/mol
Exact Mass487.21
IUPAC Name[5-(3-amino-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-2-(hydroxymethyl)-4-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1C(CO)OC(n2cc3c(N)cc4c(=O)[nH]ncc(n2)c34)C1(C)OC(=O)C(C)C
InChIInChI=1S/C23H29N5O7/c1-10(2)20(31)34-18-16(9-29)33-22(23(18,5)35-21(32)11(3)4)28-8-13-14(24)6-12-17(13)15(27-28)7-25-26-19(12)30/h6-8,10-11,16,18,22,29H,9,24H2,1-5H3,(H,26,30)
InChIKeyLXHBYSGCQIPXCX-UHFFFAOYSA-N
XLogP1.27
TPSA171.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [5-(3-amino-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-2-(hydroxymethyl)-4-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [5-(3-amino-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-2-(hydroxymethyl)-4-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 68849722) is [5-(3-amino-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-2-(hydroxymethyl)-4-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [5-(3-amino-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-2-(hydroxymethyl)-4-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [5-(3-amino-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-2-(hydroxymethyl)-4-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)OC1C(CO)OC(n2cc3c(N)cc4c(=O)[nH]ncc(n2)c34)C1(C)OC(=O)C(C)C.
What is the InChIKey of [5-(3-amino-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-2-(hydroxymethyl)-4-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The InChIKey is LXHBYSGCQIPXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O7/c1-10(2)20(31)34-18-16(9-29)33-22(23(18,5)35-21(32)11(3)4)28-8-13-14(24)6-12-17(13)15(27-28)7-25-26-19(12)30/h6-8,10-11,16,18,22,29H,9,24H2,1-5H3,(H,26,30).
What are the key properties of [5-(3-amino-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-2-(hydroxymethyl)-4-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
[5-(3-amino-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-2-(hydroxymethyl)-4-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 487.51 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-amino-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-2-(hydroxymethyl)-4-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 68849722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).