2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid

C18H21N3O4 — CID 143855121

IUPAC2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
SMILESCN1n2cc(C(=O)O)c(=O)c3ccc(N4CCCC4)c(c32)OC1(C)C
InChIInChI=1S/C18H21N3O4/c1-18(2)19(3)21-10-12(17(23)24)15(22)11-6-7-13(16(25-18)14(11)21)20-8-4-5-9-20/h6-7,10H,4-5,8-9H2,1-3H3,(H,23,24)
InChIKeyBUKPLQUVDPETLK-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.00
Rot. Bonds2

About 2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid

2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid (PubChem CID 143855121) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
PubChem CID143855121
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
SMILESCN1n2cc(C(=O)O)c(=O)c3ccc(N4CCCC4)c(c32)OC1(C)C
InChIInChI=1S/C18H21N3O4/c1-18(2)19(3)21-10-12(17(23)24)15(22)11-6-7-13(16(25-18)14(11)21)20-8-4-5-9-20/h6-7,10H,4-5,8-9H2,1-3H3,(H,23,24)
InChIKeyBUKPLQUVDPETLK-UHFFFAOYSA-N
XLogP2.00
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid with MolForge

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Related Compounds

(2R)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 72941662
6-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 67084499
3-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 141125442
1-cyclopropyl-7-(4-hydroxypiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 10497488
6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 1208020
7-fluoro-2-methyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;3-methyl-1,2-oxazol-5-amine
CID 143855101
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride
CID 14576609
4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 13269516
7-(azepan-1-yl)-8-chloro-6-fluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 25124186
1-methyl-4-oxo-6-piperidin-1-ylquinoline-3-carboxylic acid
CID 82249897
8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 12899690
6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 67271681

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
The IUPAC name of 2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid (CID 143855121) is 2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid.
What is the SMILES notation for 2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
The canonical SMILES for 2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid is CN1n2cc(C(=O)O)c(=O)c3ccc(N4CCCC4)c(c32)OC1(C)C.
What is the InChIKey of 2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
The InChIKey is BUKPLQUVDPETLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-18(2)19(3)21-10-12(17(23)24)15(22)11-6-7-13(16(25-18)14(11)21)20-8-4-5-9-20/h6-7,10H,4-5,8-9H2,1-3H3,(H,23,24).
What are the key properties of 2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-10-oxo-6-pyrrolidin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid is sourced from PubChem (CID 143855121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).