4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one

C25H33N7O — CID 170078241

IUPAC4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one
SMILESCCCCN(CCC)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCC2)CNC4=O)nc1
InChIInChI=1S/C25H33N7O/c1-3-5-13-31(12-4-2)19-8-9-21(26-16-19)29-24-27-15-18-14-20-23(33)28-17-25(10-6-7-11-25)32(20)22(18)30-24/h8-9,14-16H,3-7,10-13,17H2,1-2H3,(H,28,33)(H,26,27,29,30)
InChIKeyNLDMQRUPLQPARW-UHFFFAOYSA-N
MW447.59 g/mol
LogP4.60
Rot. Bonds8

About 4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one

4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one (PubChem CID 170078241) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is 4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one.

Molecular Properties

Compound Name4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one
PubChem CID170078241
Molecular FormulaC25H33N7O
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one
SMILESCCCCN(CCC)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCC2)CNC4=O)nc1
InChIInChI=1S/C25H33N7O/c1-3-5-13-31(12-4-2)19-8-9-21(26-16-19)29-24-27-15-18-14-20-23(33)28-17-25(10-6-7-11-25)32(20)22(18)30-24/h8-9,14-16H,3-7,10-13,17H2,1-2H3,(H,28,33)(H,26,27,29,30)
InChIKeyNLDMQRUPLQPARW-UHFFFAOYSA-N
XLogP4.60
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one?
The IUPAC name of 4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one (CID 170078241) is 4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one.
What is the SMILES notation for 4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one?
The canonical SMILES for 4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one is CCCCN(CCC)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCC2)CNC4=O)nc1.
What is the InChIKey of 4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one?
The InChIKey is NLDMQRUPLQPARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O/c1-3-5-13-31(12-4-2)19-8-9-21(26-16-19)29-24-27-15-18-14-20-23(33)28-17-25(10-6-7-11-25)32(20)22(18)30-24/h8-9,14-16H,3-7,10-13,17H2,1-2H3,(H,28,33)(H,26,27,29,30).
What are the key properties of 4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one?
4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one has a molecular weight of 447.59 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one is sourced from PubChem (CID 170078241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).