4-[5-[(5-cyano-1H-imidazol-2-yl)methylamino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid

C27H35N5O3 — CID 123451333

About 4-[5-[(5-cyano-1H-imidazol-2-yl)methylamino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid

4-[5-[(5-cyano-1H-imidazol-2-yl)methylamino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid (PubChem CID 123451333) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[5-[(5-cyano-1H-imidazol-2-yl)methylamino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[(5-cyano-1H-imidazol-2-yl)methylamino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
• PubChem CID: 123451333
• Molecular Formula: C27H35N5O3
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.27
• IUPAC Name: 4-[5-[(5-cyano-1H-imidazol-2-yl)methylamino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
• SMILES: CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2NCc2ncc(C#N)[nH]2)CC1
• InChI: InChI=1S/C27H35N5O3/c1-25(2)10-8-17(9-11-25)23-21(29-16-22-30-15-19(14-28)31-22)7-6-20(32-23)18-12-26(3,4)35-27(5,13-18)24(33)34/h6-8,15,18,29H,9-13,16H2,1-5H3,(H,30,31)(H,33,34)
• InChIKey: KLPODOKXNBSZRY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 123.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-cyano-1H-imidazol-2-yl)methylamino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?

The IUPAC name of 4-[5-[(5-cyano-1H-imidazol-2-yl)methylamino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid (CID 123451333) is 4-[5-[(5-cyano-1H-imidazol-2-yl)methylamino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid.

What is the SMILES notation for 4-[5-[(5-cyano-1H-imidazol-2-yl)methylamino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?

The canonical SMILES for 4-[5-[(5-cyano-1H-imidazol-2-yl)methylamino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid is CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2NCc2ncc(C#N)[nH]2)CC1.

What is the InChIKey of 4-[5-[(5-cyano-1H-imidazol-2-yl)methylamino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?

The InChIKey is KLPODOKXNBSZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-25(2)10-8-17(9-11-25)23-21(29-16-22-30-15-19(14-28)31-22)7-6-20(32-23)18-12-26(3,4)35-27(5,13-18)24(33)34/h6-8,15,18,29H,9-13,16H2,1-5H3,(H,30,31)(H,33,34).

What are the key properties of 4-[5-[(5-cyano-1H-imidazol-2-yl)methylamino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?

4-[5-[(5-cyano-1H-imidazol-2-yl)methylamino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid has a molecular weight of 477.61 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(5-cyano-1H-imidazol-2-yl)methylamino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid is sourced from PubChem (CID 123451333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).