[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

C25H29N5O — CID 131679370

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]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2CCC3(C2)c2cccn2-c2ncccc2N3CCC(C)C)n1
InChIInChI=1S/C25H29N5O/c1-18(2)11-15-30-21-9-5-13-26-23(21)29-14-6-10-22(29)25(30)12-16-28(17-25)24(31)20-8-4-7-19(3)27-20/h4-10,13-14,18H,11-12,15-17H2,1-3H3
InChIKeyNEMUEZBRVHFOPE-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.18
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]-(6-methyl-2-pyridinyl)methanone

[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 (PubChem CID 131679370) has the molecular formula C25H29N5O and a molecular weight of 415.54 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]-(6-methyl-2-pyridinyl)methanone.

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]-(6-methyl-2-pyridinyl)methanone
PubChem CID131679370
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
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]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2CCC3(C2)c2cccn2-c2ncccc2N3CCC(C)C)n1
InChIInChI=1S/C25H29N5O/c1-18(2)11-15-30-21-9-5-13-26-23(21)29-14-6-10-22(29)25(30)12-16-28(17-25)24(31)20-8-4-7-19(3)27-20/h4-10,13-14,18H,11-12,15-17H2,1-3H3
InChIKeyNEMUEZBRVHFOPE-UHFFFAOYSA-N
XLogP4.18
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-(6-methyl-2-pyridinyl)methanone with MolForge

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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]-(6-methyl-2-pyridinyl)methanone?
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]-(6-methyl-2-pyridinyl)methanone (CID 131679370) 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]-(6-methyl-2-pyridinyl)methanone.
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]-(6-methyl-2-pyridinyl)methanone?
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]-(6-methyl-2-pyridinyl)methanone is Cc1cccc(C(=O)N2CCC3(C2)c2cccn2-c2ncccc2N3CCC(C)C)n1.
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]-(6-methyl-2-pyridinyl)methanone?
The InChIKey is NEMUEZBRVHFOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c1-18(2)11-15-30-21-9-5-13-26-23(21)29-14-6-10-22(29)25(30)12-16-28(17-25)24(31)20-8-4-7-19(3)27-20/h4-10,13-14,18H,11-12,15-17H2,1-3H3.
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]-(6-methyl-2-pyridinyl)methanone?
[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 has a molecular weight of 415.54 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 131679370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).