3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide

C18H20N8O2 — CID 137154508

IUPAC3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide
SMILESCCC1CN(C(=O)NCc2cocn2)CC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H20N8O2/c1-2-11-7-25(18(27)21-5-12-9-28-10-22-12)8-13(11)17-24-23-15-6-20-16-14(26(15)17)3-4-19-16/h3-4,6,9-11,13,19H,2,5,7-8H2,1H3,(H,21,27)
InChIKeyYYXBMCZENYSSEJ-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.93
Rot. Bonds4

About 3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide

3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide (PubChem CID 137154508) has the molecular formula C18H20N8O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide
PubChem CID137154508
Molecular FormulaC18H20N8O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Name3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide
SMILESCCC1CN(C(=O)NCc2cocn2)CC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H20N8O2/c1-2-11-7-25(18(27)21-5-12-9-28-10-22-12)8-13(11)17-24-23-15-6-20-16-14(26(15)17)3-4-19-16/h3-4,6,9-11,13,19H,2,5,7-8H2,1H3,(H,21,27)
InChIKeyYYXBMCZENYSSEJ-UHFFFAOYSA-N
XLogP1.93
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide (CID 137154508) is 3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide is CCC1CN(C(=O)NCc2cocn2)CC1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of 3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide?
The InChIKey is YYXBMCZENYSSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O2/c1-2-11-7-25(18(27)21-5-12-9-28-10-22-12)8-13(11)17-24-23-15-6-20-16-14(26(15)17)3-4-19-16/h3-4,6,9-11,13,19H,2,5,7-8H2,1H3,(H,21,27).
What are the key properties of 3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide?
3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide has a molecular weight of 380.41 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(1,3-oxazol-4-ylmethyl)-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 137154508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).