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

C25H29N7O2 — CID 90445683

IUPAC4-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one
SMILESCN1CCN(C(=O)c2ccc(Cc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CC1
InChIInChI=1S/C25H29N7O2/c1-30-8-10-31(11-9-30)24(34)17-4-5-19(26-14-17)13-21-27-15-18-12-20-23(33)28-16-25(6-2-3-7-25)32(20)22(18)29-21/h4-5,12,14-15H,2-3,6-11,13,16H2,1H3,(H,28,33)
InChIKeyVTRWARDIFXYSDG-UHFFFAOYSA-N
MW459.55 g/mol
LogP1.82
Rot. Bonds3

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

4-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one (PubChem CID 90445683) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]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-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one
PubChem CID90445683
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name4-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one
SMILESCN1CCN(C(=O)c2ccc(Cc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CC1
InChIInChI=1S/C25H29N7O2/c1-30-8-10-31(11-9-30)24(34)17-4-5-19(26-14-17)13-21-27-15-18-12-20-23(33)28-16-25(6-2-3-7-25)32(20)22(18)29-21/h4-5,12,14-15H,2-3,6-11,13,16H2,1H3,(H,28,33)
InChIKeyVTRWARDIFXYSDG-UHFFFAOYSA-N
XLogP1.82
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]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-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one (CID 90445683) is 4-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]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-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]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-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one is CN1CCN(C(=O)c2ccc(Cc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CC1.
What is the InChIKey of 4-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]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 VTRWARDIFXYSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-30-8-10-31(11-9-30)24(34)17-4-5-19(26-14-17)13-21-27-15-18-12-20-23(33)28-16-25(6-2-3-7-25)32(20)22(18)29-21/h4-5,12,14-15H,2-3,6-11,13,16H2,1H3,(H,28,33).
What are the key properties of 4-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one?
4-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]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 459.55 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]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 90445683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).