3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid

C13H18N4O3 — CID 155342833

IUPAC3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid
SMILESCC(C)N1CCn2nc3c(c2C1=O)CN(C(=O)O)CC3
InChIInChI=1S/C13H18N4O3/c1-8(2)16-5-6-17-11(12(16)18)9-7-15(13(19)20)4-3-10(9)14-17/h8H,3-7H2,1-2H3,(H,19,20)
InChIKeyBTAQYAGWIZSIHX-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.78
Rot. Bonds1

About 3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid

3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid (PubChem CID 155342833) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid.

Molecular Properties

Compound Name3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid
PubChem CID155342833
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid
SMILESCC(C)N1CCn2nc3c(c2C1=O)CN(C(=O)O)CC3
InChIInChI=1S/C13H18N4O3/c1-8(2)16-5-6-17-11(12(16)18)9-7-15(13(19)20)4-3-10(9)14-17/h8H,3-7H2,1-2H3,(H,19,20)
InChIKeyBTAQYAGWIZSIHX-UHFFFAOYSA-N
XLogP0.78
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 146625439
14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 175203876
11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 155342960
12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167249306
3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid
CID 155343572
12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366527
1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone
CID 167585382
N-(3-cyano-4-fluorophenyl)-12-(2-hydroxypropyl)-13-methyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 154933239
12-(3,4-dichlorobenzoyl)-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342725
4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 144807855
12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone
CID 167675536
3-tert-butyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 141310111

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid?
The IUPAC name of 3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid (CID 155342833) is 3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid.
What is the SMILES notation for 3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid?
The canonical SMILES for 3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid is CC(C)N1CCn2nc3c(c2C1=O)CN(C(=O)O)CC3.
What is the InChIKey of 3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid?
The InChIKey is BTAQYAGWIZSIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8(2)16-5-6-17-11(12(16)18)9-7-15(13(19)20)4-3-10(9)14-17/h8H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid?
3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid is sourced from PubChem (CID 155342833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).