1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone

C20H28N6O2 — CID 123188122

IUPAC1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
SMILESCCC1CN(C(=O)CC2CCOCC2)CC1c1nnc2n1C1CC=NC1N=C2
InChIInChI=1S/C20H28N6O2/c1-2-14-11-25(18(27)9-13-4-7-28-8-5-13)12-15(14)20-24-23-17-10-22-19-16(26(17)20)3-6-21-19/h6,10,13-16,19H,2-5,7-9,11-12H2,1H3
InChIKeyFZOAINDBJUFBRS-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.82
Rot. Bonds4

About 1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone

1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 123188122) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID123188122
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
SMILESCCC1CN(C(=O)CC2CCOCC2)CC1c1nnc2n1C1CC=NC1N=C2
InChIInChI=1S/C20H28N6O2/c1-2-14-11-25(18(27)9-13-4-7-28-8-5-13)12-15(14)20-24-23-17-10-22-19-16(26(17)20)3-6-21-19/h6,10,13-16,19H,2-5,7-9,11-12H2,1H3
InChIKeyFZOAINDBJUFBRS-UHFFFAOYSA-N
XLogP1.82
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone (CID 123188122) is 1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone is CCC1CN(C(=O)CC2CCOCC2)CC1c1nnc2n1C1CC=NC1N=C2.
What is the InChIKey of 1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is FZOAINDBJUFBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-2-14-11-25(18(27)9-13-4-7-28-8-5-13)12-15(14)20-24-23-17-10-22-19-16(26(17)20)3-6-21-19/h6,10,13-16,19H,2-5,7-9,11-12H2,1H3.
What are the key properties of 1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 384.48 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-12-yl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 123188122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).