[8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone

C23H26N6O — CID 131679384

IUPAC[8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone
SMILESCC(C)CCN1c2cccnc2-n2cccc2C12CCN(C(=O)c1cnccn1)C2
InChIInChI=1S/C23H26N6O/c1-17(2)7-13-29-19-5-3-9-26-21(19)28-12-4-6-20(28)23(29)8-14-27(16-23)22(30)18-15-24-10-11-25-18/h3-6,9-12,15,17H,7-8,13-14,16H2,1-2H3
InChIKeyPDUDZVVVVGJUDT-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.27
Rot. Bonds4

About [8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone

[8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone (PubChem CID 131679384) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is [8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone
PubChem CID131679384
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name[8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone
SMILESCC(C)CCN1c2cccnc2-n2cccc2C12CCN(C(=O)c1cnccn1)C2
InChIInChI=1S/C23H26N6O/c1-17(2)7-13-29-19-5-3-9-26-21(19)28-12-4-6-20(28)23(29)8-14-27(16-23)22(30)18-15-24-10-11-25-18/h3-6,9-12,15,17H,7-8,13-14,16H2,1-2H3
InChIKeyPDUDZVVVVGJUDT-UHFFFAOYSA-N
XLogP3.27
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone with MolForge

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Related Compounds

N-propan-2-yl-2-[1'-(pyrazine-2-carbonyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]acetamide
CID 131682710
[8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(6-methyl-2-pyridinyl)methanone
CID 131679370
cyclobutyl-[8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone
CID 131679371
[8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
CID 131679391
[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171693295
1-[8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 155867559
[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155867446
(3-hydroxy-4-methylphenyl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone
CID 131679748
[8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone
CID 131679493
(3-fluorocyclobutyl)-(8-propylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)methanone
CID 131679220
N,N-dimethyl-2-[1'-(pyridine-2-carbonyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]acetamide;2,2,2-trifluoroacetic acid
CID 171694415
1-[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-2-phenoxyethanone
CID 131679358

Frequently Asked Questions

What is the IUPAC name of [8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone (CID 131679384) is [8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone is CC(C)CCN1c2cccnc2-n2cccc2C12CCN(C(=O)c1cnccn1)C2.
What is the InChIKey of [8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone?
The InChIKey is PDUDZVVVVGJUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-17(2)7-13-29-19-5-3-9-26-21(19)28-12-4-6-20(28)23(29)8-14-27(16-23)22(30)18-15-24-10-11-25-18/h3-6,9-12,15,17H,7-8,13-14,16H2,1-2H3.
What are the key properties of [8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone?
[8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone has a molecular weight of 402.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 131679384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).