2-[2-(8-ethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-2-oxoethoxy]acetic acid

C16H19N3O4 — CID 118858088

IUPAC2-[2-(8-ethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-2-oxoethoxy]acetic acid
SMILESCCn1c2c(c3cccnc31)CCN(C(=O)COCC(=O)O)C2
InChIInChI=1S/C16H19N3O4/c1-2-19-13-8-18(14(20)9-23-10-15(21)22)7-5-11(13)12-4-3-6-17-16(12)19/h3-4,6H,2,5,7-10H2,1H3,(H,21,22)
InChIKeyCIZQQNRZCMMXKU-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.04
Rot. Bonds5

About 2-[2-(8-ethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-2-oxoethoxy]acetic acid

2-[2-(8-ethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-2-oxoethoxy]acetic acid (PubChem CID 118858088) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[2-(8-ethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(8-ethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-2-oxoethoxy]acetic acid
PubChem CID118858088
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name2-[2-(8-ethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-2-oxoethoxy]acetic acid
SMILESCCn1c2c(c3cccnc31)CCN(C(=O)COCC(=O)O)C2
InChIInChI=1S/C16H19N3O4/c1-2-19-13-8-18(14(20)9-23-10-15(21)22)7-5-11(13)12-4-3-6-17-16(12)19/h3-4,6H,2,5,7-10H2,1H3,(H,21,22)
InChIKeyCIZQQNRZCMMXKU-UHFFFAOYSA-N
XLogP1.04
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
CID 68308668
methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-6-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
CID 168291230
methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
CID 59494396
methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
CID 59494811
7-(8-Benzyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-7-oxoheptanoic acid
CID 89522948
6-(8-Benzyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-6-oxohexanoic acid
CID 89524051
methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
CID 89939608
4-Imidazo[1,2-a]pyridin-2-ylmethyl-piperazine-1-carboxylic acid ethyl ester
CID 651683
3-(3-Benzylimidazo[4,5-b]pyridin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 9551264
6-[8-(2-Cyclohexylethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid
CID 66588003
2-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethoxy]-2-methylpropanoic acid
CID 68050372
methyl {3-[3-(1-{cyclopropyl[(2R)-morpholin-2-ylcarbonyl]amino}ethyl)-1H-pyrrolo[2,3-b]pyridin-1-yl]propyl}carbamate
CID 117883124

Frequently Asked Questions

What is the IUPAC name of 2-[2-(8-ethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(8-ethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-2-oxoethoxy]acetic acid (CID 118858088) is 2-[2-(8-ethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(8-ethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(8-ethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-2-oxoethoxy]acetic acid is CCn1c2c(c3cccnc31)CCN(C(=O)COCC(=O)O)C2.
What is the InChIKey of 2-[2-(8-ethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-2-oxoethoxy]acetic acid?
The InChIKey is CIZQQNRZCMMXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-2-19-13-8-18(14(20)9-23-10-15(21)22)7-5-11(13)12-4-3-6-17-16(12)19/h3-4,6H,2,5,7-10H2,1H3,(H,21,22).
What are the key properties of 2-[2-(8-ethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-2-oxoethoxy]acetic acid?
2-[2-(8-ethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-2-oxoethoxy]acetic acid has a molecular weight of 317.35 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(8-ethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 118858088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).