4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid

C26H24N6O2 — CID 135998699

IUPAC4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid
SMILESCc1[nH]nc2c1c(C1CCC(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C26H24N6O2/c1-15-22-23(17-7-9-18(10-8-17)26(33)34)29-24-20(14-28-32(24)25(22)31-30-15)19-11-12-21(27-13-19)16-5-3-2-4-6-16/h2-6,11-14,17-18H,7-10H2,1H3,(H,30,31)(H,33,34)
InChIKeyOYVHPVPGMAFRHH-UHFFFAOYSA-N
MW452.52 g/mol
LogP5.00
Rot. Bonds4

About 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid

4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 135998699) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid
PubChem CID135998699
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid
SMILESCc1[nH]nc2c1c(C1CCC(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C26H24N6O2/c1-15-22-23(17-7-9-18(10-8-17)26(33)34)29-24-20(14-28-32(24)25(22)31-30-15)19-11-12-21(27-13-19)16-5-3-2-4-6-16/h2-6,11-14,17-18H,7-10H2,1H3,(H,30,31)(H,33,34)
InChIKeyOYVHPVPGMAFRHH-UHFFFAOYSA-N
XLogP5.00
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid (CID 135998699) is 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid is Cc1[nH]nc2c1c(C1CCC(C(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is OYVHPVPGMAFRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-15-22-23(17-7-9-18(10-8-17)26(33)34)29-24-20(14-28-32(24)25(22)31-30-15)19-11-12-21(27-13-19)16-5-3-2-4-6-16/h2-6,11-14,17-18H,7-10H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?
4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 452.52 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135998699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).