[1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

C26H32N6O2 — CID 70880935

IUPAC[1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESCc1cnn2c(N3CC(C(=O)N4CCC5(CC4)OCC4C=CC=CC45)C3)c3c(nc12)CNCC3
InChIInChI=1S/C26H32N6O2/c1-17-12-28-32-23(17)29-22-13-27-9-6-20(22)24(32)31-14-19(15-31)25(33)30-10-7-26(8-11-30)21-5-3-2-4-18(21)16-34-26/h2-5,12,18-19,21,27H,6-11,13-16H2,1H3
InChIKeyPOSDYIRHNHUIGV-UHFFFAOYSA-N
MW460.58 g/mol
LogP1.87
Rot. Bonds2

About [1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

[1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (PubChem CID 70880935) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is [1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.

Molecular Properties

Compound Name[1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
PubChem CID70880935
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name[1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESCc1cnn2c(N3CC(C(=O)N4CCC5(CC4)OCC4C=CC=CC45)C3)c3c(nc12)CNCC3
InChIInChI=1S/C26H32N6O2/c1-17-12-28-32-23(17)29-22-13-27-9-6-20(22)24(32)31-14-19(15-31)25(33)30-10-7-26(8-11-30)21-5-3-2-4-18(21)16-34-26/h2-5,12,18-19,21,27H,6-11,13-16H2,1H3
InChIKeyPOSDYIRHNHUIGV-UHFFFAOYSA-N
XLogP1.87
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The IUPAC name of [1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (CID 70880935) is [1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.
What is the SMILES notation for [1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The canonical SMILES for [1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is Cc1cnn2c(N3CC(C(=O)N4CCC5(CC4)OCC4C=CC=CC45)C3)c3c(nc12)CNCC3.
What is the InChIKey of [1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The InChIKey is POSDYIRHNHUIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-17-12-28-32-23(17)29-22-13-27-9-6-20(22)24(32)31-14-19(15-31)25(33)30-10-7-26(8-11-30)21-5-3-2-4-18(21)16-34-26/h2-5,12,18-19,21,27H,6-11,13-16H2,1H3.
What are the key properties of [1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
[1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone has a molecular weight of 460.58 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]-spiro[3a,7a-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 70880935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).