2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid

C18H24N4O5 — CID 160527285

IUPAC2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid
SMILESCOCC(C)N1Cc2c(n(CC(=O)O)c3cc(C(C)(C)C)nn3c2=O)C1=O
InChIInChI=1S/C18H24N4O5/c1-10(9-27-5)20-7-11-15(17(20)26)21(8-14(23)24)13-6-12(18(2,3)4)19-22(13)16(11)25/h6,10H,7-9H2,1-5H3,(H,23,24)
InChIKeyQVBMVDQEBHGKPK-UHFFFAOYSA-N
MW376.41 g/mol
LogP0.87
Rot. Bonds5

About 2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid

2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid (PubChem CID 160527285) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid.

Molecular Properties

Compound Name2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid
PubChem CID160527285
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid
SMILESCOCC(C)N1Cc2c(n(CC(=O)O)c3cc(C(C)(C)C)nn3c2=O)C1=O
InChIInChI=1S/C18H24N4O5/c1-10(9-27-5)20-7-11-15(17(20)26)21(8-14(23)24)13-6-12(18(2,3)4)19-22(13)16(11)25/h6,10H,7-9H2,1-5H3,(H,23,24)
InChIKeyQVBMVDQEBHGKPK-UHFFFAOYSA-N
XLogP0.87
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid?
The IUPAC name of 2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid (CID 160527285) is 2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid.
What is the SMILES notation for 2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid?
The canonical SMILES for 2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid is COCC(C)N1Cc2c(n(CC(=O)O)c3cc(C(C)(C)C)nn3c2=O)C1=O.
What is the InChIKey of 2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid?
The InChIKey is QVBMVDQEBHGKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-10(9-27-5)20-7-11-15(17(20)26)21(8-14(23)24)13-6-12(18(2,3)4)19-22(13)16(11)25/h6,10H,7-9H2,1-5H3,(H,23,24).
What are the key properties of 2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid?
2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid has a molecular weight of 376.41 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-tert-butyl-5-(1-methoxypropan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid is sourced from PubChem (CID 160527285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).