2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C23H25N5O — CID 20779920

IUPAC2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1cccc(N2CC3CC2CN3Cc2nc3cccc4c3n2CCNC4=O)c1
InChIInChI=1S/C23H25N5O/c1-15-4-2-5-16(10-15)28-13-17-11-18(28)12-26(17)14-21-25-20-7-3-6-19-22(20)27(21)9-8-24-23(19)29/h2-7,10,17-18H,8-9,11-14H2,1H3,(H,24,29)
InChIKeyMQSBZYLYBWQPFM-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.55
Rot. Bonds3

About 2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 20779920) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID20779920
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1cccc(N2CC3CC2CN3Cc2nc3cccc4c3n2CCNC4=O)c1
InChIInChI=1S/C23H25N5O/c1-15-4-2-5-16(10-15)28-13-17-11-18(28)12-26(17)14-21-25-20-7-3-6-19-22(20)27(21)9-8-24-23(19)29/h2-7,10,17-18H,8-9,11-14H2,1H3,(H,24,29)
InChIKeyMQSBZYLYBWQPFM-UHFFFAOYSA-N
XLogP2.55
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 20779920) is 2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is Cc1cccc(N2CC3CC2CN3Cc2nc3cccc4c3n2CCNC4=O)c1.
What is the InChIKey of 2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is MQSBZYLYBWQPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-15-4-2-5-16(10-15)28-13-17-11-18(28)12-26(17)14-21-25-20-7-3-6-19-22(20)27(21)9-8-24-23(19)29/h2-7,10,17-18H,8-9,11-14H2,1H3,(H,24,29).
What are the key properties of 2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 387.49 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 20779920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).