4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid

C19H17N5O3 — CID 15956293

IUPAC4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c(C(=O)O)c3)nc21
InChIInChI=1S/C19H17N5O3/c1-3-24-16-12(5-4-8-20-16)18(25)23(2)15-7-6-13(22-17(15)24)11-9-14(19(26)27)21-10-11/h4-10,21H,3H2,1-2H3,(H,26,27)
InChIKeyCIJVJFOYVXBEGO-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.92
Rot. Bonds3

About 4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid

4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 15956293) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID15956293
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c(C(=O)O)c3)nc21
InChIInChI=1S/C19H17N5O3/c1-3-24-16-12(5-4-8-20-16)18(25)23(2)15-7-6-13(22-17(15)24)11-9-14(19(26)27)21-10-11/h4-10,21H,3H2,1-2H3,(H,26,27)
InChIKeyCIJVJFOYVXBEGO-UHFFFAOYSA-N
XLogP2.92
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid (CID 15956293) is 4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid is CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c(C(=O)O)c3)nc21.
What is the InChIKey of 4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is CIJVJFOYVXBEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-3-24-16-12(5-4-8-20-16)18(25)23(2)15-7-6-13(22-17(15)24)11-9-14(19(26)27)21-10-11/h4-10,21H,3H2,1-2H3,(H,26,27).
What are the key properties of 4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid?
4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 363.38 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 15956293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).