(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

C25H28N4O2 — CID 131679748

IUPAC(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
SMILESCc1ccc(C(=O)N2CCC3(C2)c2cccn2-c2ncccc2N3CC(C)C)cc1O
InChIInChI=1S/C25H28N4O2/c1-17(2)15-29-20-6-4-11-26-23(20)28-12-5-7-22(28)25(29)10-13-27(16-25)24(31)19-9-8-18(3)21(30)14-19/h4-9,11-12,14,17,30H,10,13,15-16H2,1-3H3
InChIKeyXELUGVLJFQOHOQ-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.10
Rot. Bonds3

About (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

(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 (PubChem CID 131679748) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131679748
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(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
SMILESCc1ccc(C(=O)N2CCC3(C2)c2cccn2-c2ncccc2N3CC(C)C)cc1O
InChIInChI=1S/C25H28N4O2/c1-17(2)15-29-20-6-4-11-26-23(20)28-12-5-7-22(28)25(29)10-13-27(16-25)24(31)19-9-8-18(3)21(30)14-19/h4-9,11-12,14,17,30H,10,13,15-16H2,1-3H3
InChIKeyXELUGVLJFQOHOQ-UHFFFAOYSA-N
XLogP4.10
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

[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-(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
[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
(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
[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
(8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 131682289
2,3-dihydro-1-benzofuran-5-yl-[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
CID 131679331
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
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-(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;2,2,2-trifluoroacetic acid
CID 155866937
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C(=O)N2CCC3(C2)c2cccn2-c2ncccc2N3CC(C)C)cc1O.
What is the InChIKey of (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?
The InChIKey is XELUGVLJFQOHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17(2)15-29-20-6-4-11-26-23(20)28-12-5-7-22(28)25(29)10-13-27(16-25)24(31)19-9-8-18(3)21(30)14-19/h4-9,11-12,14,17,30H,10,13,15-16H2,1-3H3.
What are the key properties of (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?
(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 has a molecular weight of 416.53 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131679748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).