4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol

C25H29N5O — CID 134439620

IUPAC4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(NC4CCC(O)CC4)c2)C2CCC3C2)n1
InChIInChI=1S/C25H29N5O/c1-15-3-2-4-21(27-15)23-24(30-19-8-5-17(13-19)25(30)29-23)16-11-12-26-22(14-16)28-18-6-9-20(31)10-7-18/h2-4,11-12,14,17-20,31H,5-10,13H2,1H3,(H,26,28)
InChIKeyZCUABPOUFLNSIR-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.85
Rot. Bonds4

About 4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol

4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 134439620) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol
PubChem CID134439620
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(NC4CCC(O)CC4)c2)C2CCC3C2)n1
InChIInChI=1S/C25H29N5O/c1-15-3-2-4-21(27-15)23-24(30-19-8-5-17(13-19)25(30)29-23)16-11-12-26-22(14-16)28-18-6-9-20(31)10-7-18/h2-4,11-12,14,17-20,31H,5-10,13H2,1H3,(H,26,28)
InChIKeyZCUABPOUFLNSIR-UHFFFAOYSA-N
XLogP4.85
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol (CID 134439620) is 4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol is Cc1cccc(-c2nc3n(c2-c2ccnc(NC4CCC(O)CC4)c2)C2CCC3C2)n1.
What is the InChIKey of 4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is ZCUABPOUFLNSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c1-15-3-2-4-21(27-15)23-24(30-19-8-5-17(13-19)25(30)29-23)16-11-12-26-22(14-16)28-18-6-9-20(31)10-7-18/h2-4,11-12,14,17-20,31H,5-10,13H2,1H3,(H,26,28).
What are the key properties of 4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol?
4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 415.54 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 134439620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).