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

C23H30N4O — CID 131679371

IUPACcyclobutyl-[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
SMILESCC(C)CCN1c2cccnc2-n2cccc2C12CCN(C(=O)C1CCC1)C2
InChIInChI=1S/C23H30N4O/c1-17(2)10-14-27-19-8-4-12-24-21(19)26-13-5-9-20(26)23(27)11-15-25(16-23)22(28)18-6-3-7-18/h4-5,8-9,12-13,17-18H,3,6-7,10-11,14-16H2,1-2H3
InChIKeyCSQPPLVJKYKQKT-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.97
Rot. Bonds4

About 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

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 (PubChem CID 131679371) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclobutyl-[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
PubChem CID131679371
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Namecyclobutyl-[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
SMILESCC(C)CCN1c2cccnc2-n2cccc2C12CCN(C(=O)C1CCC1)C2
InChIInChI=1S/C23H30N4O/c1-17(2)10-14-27-19-8-4-12-24-21(19)26-13-5-9-20(26)23(27)11-15-25(16-23)22(28)18-6-3-7-18/h4-5,8-9,12-13,17-18H,3,6-7,10-11,14-16H2,1-2H3
InChIKeyCSQPPLVJKYKQKT-UHFFFAOYSA-N
XLogP3.97
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[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-(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
cyclobutyl-[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]methanone;2,2,2-trifluoroacetic acid
CID 155867287
cyclopentyl-[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]methanone;2,2,2-trifluoroacetic acid
CID 155867237
[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
(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
2-[1'-(3-hydroxycyclobutanecarbonyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N-propan-2-ylacetamide
CID 131682764
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
(4-fluorooxan-4-yl)-[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;2,2,2-trifluoroacetic acid
CID 155867518
(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-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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCN1c2cccnc2-n2cccc2C12CCN(C(=O)C1CCC1)C2.
What is the InChIKey of 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?
The InChIKey is CSQPPLVJKYKQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-17(2)10-14-27-19-8-4-12-24-21(19)26-13-5-9-20(26)23(27)11-15-25(16-23)22(28)18-6-3-7-18/h4-5,8-9,12-13,17-18H,3,6-7,10-11,14-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 378.52 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131679371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).