4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid

C26H32N2O7 — CID 163395572

About 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 163395572) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 163395572
• Molecular Formula: C26H32N2O7
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.22
• IUPAC Name: 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
• SMILES: COC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)c1cc(OC2CCC(C)(C(=O)O)CC2)c(C#N)cc1OC
• InChI: InChI=1S/C26H32N2O7/c1-26(25(31)32)8-6-17(7-9-26)35-19-12-18(20(33-2)11-16(19)13-27)23(29)28-22-15-5-4-14(10-15)21(22)24(30)34-3/h11-12,14-15,17,21-22H,4-10H2,1-3H3,(H,28,29)(H,31,32)/t14-,15+,17?,21+,22-,26?/m1/s1
• InChIKey: DFLHFBSOONWYFL-ZPGOEAIVSA-N
• XLogP: 3.30
• TPSA: 134.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 163395572) is 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is COC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)c1cc(OC2CCC(C)(C(=O)O)CC2)c(C#N)cc1OC.

What is the InChIKey of 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is DFLHFBSOONWYFL-ZPGOEAIVSA-N. The full InChI is InChI=1S/C26H32N2O7/c1-26(25(31)32)8-6-17(7-9-26)35-19-12-18(20(33-2)11-16(19)13-27)23(29)28-22-15-5-4-14(10-15)21(22)24(30)34-3/h11-12,14-15,17,21-22H,4-10H2,1-3H3,(H,28,29)(H,31,32)/t14-,15+,17?,21+,22-,26?/m1/s1.

What are the key properties of 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?

4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 484.55 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 163395572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).