2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one

C25H26N8O — CID 90431708

IUPAC2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one
SMILESCN1C(=O)c2cc3ccccc3cc2N(C)c2nc(Nc3cnn(C4CCNCC4)c3)ncc21
InChIInChI=1S/C25H26N8O/c1-31-21-12-17-6-4-3-5-16(17)11-20(21)24(34)32(2)22-14-27-25(30-23(22)31)29-18-13-28-33(15-18)19-7-9-26-10-8-19/h3-6,11-15,19,26H,7-10H2,1-2H3,(H,27,29,30)
InChIKeyMFWHDFGMXHATNR-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.85
Rot. Bonds3

About 2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one

2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one (PubChem CID 90431708) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one.

Molecular Properties

Compound Name2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one
PubChem CID90431708
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one
SMILESCN1C(=O)c2cc3ccccc3cc2N(C)c2nc(Nc3cnn(C4CCNCC4)c3)ncc21
InChIInChI=1S/C25H26N8O/c1-31-21-12-17-6-4-3-5-16(17)11-20(21)24(34)32(2)22-14-27-25(30-23(22)31)29-18-13-28-33(15-18)19-7-9-26-10-8-19/h3-6,11-15,19,26H,7-10H2,1-2H3,(H,27,29,30)
InChIKeyMFWHDFGMXHATNR-UHFFFAOYSA-N
XLogP3.85
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one?
The IUPAC name of 2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one (CID 90431708) is 2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one.
What is the SMILES notation for 2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one?
The canonical SMILES for 2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one is CN1C(=O)c2cc3ccccc3cc2N(C)c2nc(Nc3cnn(C4CCNCC4)c3)ncc21.
What is the InChIKey of 2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one?
The InChIKey is MFWHDFGMXHATNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c1-31-21-12-17-6-4-3-5-16(17)11-20(21)24(34)32(2)22-14-27-25(30-23(22)31)29-18-13-28-33(15-18)19-7-9-26-10-8-19/h3-6,11-15,19,26H,7-10H2,1-2H3,(H,27,29,30).
What are the key properties of 2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one?
2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one has a molecular weight of 454.54 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one is sourced from PubChem (CID 90431708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).