2-[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]cyclohexyl]acetic acid

C27H26N6O2 — CID 135998727

IUPAC2-[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]cyclohexyl]acetic acid
SMILESCc1[nH]nc2c1c(C1CCC(CC(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C27H26N6O2/c1-16-24-25(19-9-7-17(8-10-19)13-23(34)35)30-26-21(15-29-33(26)27(24)32-31-16)20-11-12-22(28-14-20)18-5-3-2-4-6-18/h2-6,11-12,14-15,17,19H,7-10,13H2,1H3,(H,31,32)(H,34,35)
InChIKeyPZXXUMQNDPMAKK-UHFFFAOYSA-N
MW466.55 g/mol
LogP5.39
Rot. Bonds5

About 2-[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]cyclohexyl]acetic acid

2-[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]cyclohexyl]acetic acid (PubChem CID 135998727) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 2-[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]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[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]cyclohexyl]acetic acid
PubChem CID135998727
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name2-[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]cyclohexyl]acetic acid
SMILESCc1[nH]nc2c1c(C1CCC(CC(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C27H26N6O2/c1-16-24-25(19-9-7-17(8-10-19)13-23(34)35)30-26-21(15-29-33(26)27(24)32-31-16)20-11-12-22(28-14-20)18-5-3-2-4-6-18/h2-6,11-12,14-15,17,19H,7-10,13H2,1H3,(H,31,32)(H,34,35)
InChIKeyPZXXUMQNDPMAKK-UHFFFAOYSA-N
XLogP5.39
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[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]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]cyclohexyl]acetic acid?
The IUPAC name of 2-[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]cyclohexyl]acetic acid (CID 135998727) is 2-[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]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[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]cyclohexyl]acetic acid?
The canonical SMILES for 2-[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]cyclohexyl]acetic acid is Cc1[nH]nc2c1c(C1CCC(CC(=O)O)CC1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 2-[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]cyclohexyl]acetic acid?
The InChIKey is PZXXUMQNDPMAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-16-24-25(19-9-7-17(8-10-19)13-23(34)35)30-26-21(15-29-33(26)27(24)32-31-16)20-11-12-22(28-14-20)18-5-3-2-4-6-18/h2-6,11-12,14-15,17,19H,7-10,13H2,1H3,(H,31,32)(H,34,35).
What are the key properties of 2-[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]cyclohexyl]acetic acid?
2-[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]cyclohexyl]acetic acid has a molecular weight of 466.55 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]cyclohexyl]acetic acid is sourced from PubChem (CID 135998727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).