5-(5-acetyl-1H-pyrrol-3-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C20H19N5O2 — CID 15956289

IUPAC5-(5-acetyl-1H-pyrrol-3-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c(C(C)=O)c3)nc21
InChIInChI=1S/C20H19N5O2/c1-4-25-18-14(6-5-9-21-18)20(27)24(3)17-8-7-15(23-19(17)25)13-10-16(12(2)26)22-11-13/h5-11,22H,4H2,1-3H3
InChIKeyJBXOTDHWKODJLN-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.42
Rot. Bonds3

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

5-(5-acetyl-1H-pyrrol-3-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 15956289) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 5-(5-acetyl-1H-pyrrol-3-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name5-(5-acetyl-1H-pyrrol-3-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID15956289
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name5-(5-acetyl-1H-pyrrol-3-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c(C(C)=O)c3)nc21
InChIInChI=1S/C20H19N5O2/c1-4-25-18-14(6-5-9-21-18)20(27)24(3)17-8-7-15(23-19(17)25)13-10-16(12(2)26)22-11-13/h5-11,22H,4H2,1-3H3
InChIKeyJBXOTDHWKODJLN-UHFFFAOYSA-N
XLogP3.42
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-acetyl-1H-pyrrol-3-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 5-(5-acetyl-1H-pyrrol-3-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 15956289) is 5-(5-acetyl-1H-pyrrol-3-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 5-(5-acetyl-1H-pyrrol-3-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 5-(5-acetyl-1H-pyrrol-3-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c(C(C)=O)c3)nc21.
What is the InChIKey of 5-(5-acetyl-1H-pyrrol-3-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is JBXOTDHWKODJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-4-25-18-14(6-5-9-21-18)20(27)24(3)17-8-7-15(23-19(17)25)13-10-16(12(2)26)22-11-13/h5-11,22H,4H2,1-3H3.
What are the key properties of 5-(5-acetyl-1H-pyrrol-3-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
5-(5-acetyl-1H-pyrrol-3-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 361.41 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-acetyl-1H-pyrrol-3-yl)-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 15956289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).