2-ethyl-13-[2-(4-hydroxyphenyl)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

C22H22N4O2 — CID 71562841

IUPAC2-ethyl-13-[2-(4-hydroxyphenyl)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
SMILESCCN1c2ncc(CCc3ccc(O)cc3)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C22H22N4O2/c1-3-26-20-18(22(28)25(2)19-5-4-12-23-21(19)26)13-16(14-24-20)7-6-15-8-10-17(27)11-9-15/h4-5,8-14,27H,3,6-7H2,1-2H3
InChIKeyAVTACUMKVITNMV-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.72
Rot. Bonds4

About 2-ethyl-13-[2-(4-hydroxyphenyl)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

2-ethyl-13-[2-(4-hydroxyphenyl)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 71562841) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-ethyl-13-[2-(4-hydroxyphenyl)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 Name2-ethyl-13-[2-(4-hydroxyphenyl)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 CID71562841
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-ethyl-13-[2-(4-hydroxyphenyl)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
SMILESCCN1c2ncc(CCc3ccc(O)cc3)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C22H22N4O2/c1-3-26-20-18(22(28)25(2)19-5-4-12-23-21(19)26)13-16(14-24-20)7-6-15-8-10-17(27)11-9-15/h4-5,8-14,27H,3,6-7H2,1-2H3
InChIKeyAVTACUMKVITNMV-UHFFFAOYSA-N
XLogP3.72
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-13-[2-(4-hydroxyphenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-13-[2-(4-hydroxyphenyl)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 2-ethyl-13-[2-(4-hydroxyphenyl)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 71562841) is 2-ethyl-13-[2-(4-hydroxyphenyl)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 2-ethyl-13-[2-(4-hydroxyphenyl)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 2-ethyl-13-[2-(4-hydroxyphenyl)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 CCN1c2ncc(CCc3ccc(O)cc3)cc2C(=O)N(C)c2cccnc21.
What is the InChIKey of 2-ethyl-13-[2-(4-hydroxyphenyl)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 AVTACUMKVITNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-3-26-20-18(22(28)25(2)19-5-4-12-23-21(19)26)13-16(14-24-20)7-6-15-8-10-17(27)11-9-15/h4-5,8-14,27H,3,6-7H2,1-2H3.
What are the key properties of 2-ethyl-13-[2-(4-hydroxyphenyl)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?
2-ethyl-13-[2-(4-hydroxyphenyl)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 374.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-13-[2-(4-hydroxyphenyl)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 71562841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).