(3-ethynylpyrrolidin-1-yl)-[1-(12-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone

C21H26N6O — CID 86667179

IUPAC(3-ethynylpyrrolidin-1-yl)-[1-(12-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone
SMILESC#CC1CCN(C(=O)C2CN(c3c4c(nc5ccnn35)CCN(C)CC4)C2)C1
InChIInChI=1S/C21H26N6O/c1-3-15-5-11-25(12-15)21(28)16-13-26(14-16)20-17-6-9-24(2)10-7-18(17)23-19-4-8-22-27(19)20/h1,4,8,15-16H,5-7,9-14H2,2H3
InChIKeyJEGDTJXPINQOBD-UHFFFAOYSA-N
MW378.48 g/mol
LogP0.68
Rot. Bonds2

About (3-ethynylpyrrolidin-1-yl)-[1-(12-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone

(3-ethynylpyrrolidin-1-yl)-[1-(12-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone (PubChem CID 86667179) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is (3-ethynylpyrrolidin-1-yl)-[1-(12-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone.

Molecular Properties

Compound Name(3-ethynylpyrrolidin-1-yl)-[1-(12-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone
PubChem CID86667179
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name(3-ethynylpyrrolidin-1-yl)-[1-(12-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone
SMILESC#CC1CCN(C(=O)C2CN(c3c4c(nc5ccnn35)CCN(C)CC4)C2)C1
InChIInChI=1S/C21H26N6O/c1-3-15-5-11-25(12-15)21(28)16-13-26(14-16)20-17-6-9-24(2)10-7-18(17)23-19-4-8-22-27(19)20/h1,4,8,15-16H,5-7,9-14H2,2H3
InChIKeyJEGDTJXPINQOBD-UHFFFAOYSA-N
XLogP0.68
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethynylpyrrolidin-1-yl)-[1-(12-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone?
The IUPAC name of (3-ethynylpyrrolidin-1-yl)-[1-(12-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone (CID 86667179) is (3-ethynylpyrrolidin-1-yl)-[1-(12-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone.
What is the SMILES notation for (3-ethynylpyrrolidin-1-yl)-[1-(12-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone?
The canonical SMILES for (3-ethynylpyrrolidin-1-yl)-[1-(12-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone is C#CC1CCN(C(=O)C2CN(c3c4c(nc5ccnn35)CCN(C)CC4)C2)C1.
What is the InChIKey of (3-ethynylpyrrolidin-1-yl)-[1-(12-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone?
The InChIKey is JEGDTJXPINQOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-3-15-5-11-25(12-15)21(28)16-13-26(14-16)20-17-6-9-24(2)10-7-18(17)23-19-4-8-22-27(19)20/h1,4,8,15-16H,5-7,9-14H2,2H3.
What are the key properties of (3-ethynylpyrrolidin-1-yl)-[1-(12-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone?
(3-ethynylpyrrolidin-1-yl)-[1-(12-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone has a molecular weight of 378.48 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylpyrrolidin-1-yl)-[1-(12-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone is sourced from PubChem (CID 86667179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).