2-[[3-[4-(cyclohexylmethoxy)phenyl]-7-(1-phenylethylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

C50H54N4O7 — CID 76761614

About 2-[[3-[4-(cyclohexylmethoxy)phenyl]-7-(1-phenylethylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

2-[[3-[4-(cyclohexylmethoxy)phenyl]-7-(1-phenylethylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (PubChem CID 76761614) has the molecular formula C50H54N4O7 and a molecular weight of 823.00 g/mol. Its IUPAC name is 2-[[3-[4-(cyclohexylmethoxy)phenyl]-7-(1-phenylethylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[4-(cyclohexylmethoxy)phenyl]-7-(1-phenylethylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
• PubChem CID: 76761614
• Molecular Formula: C50H54N4O7
• Molecular Weight: 823.00 g/mol
• Exact Mass: 822.40
• IUPAC Name: 2-[[3-[4-(cyclohexylmethoxy)phenyl]-7-(1-phenylethylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
• SMILES: Cc1nccc(-c2ccc(CC(NC(=O)C3Cc4cc5c(cc4CN3C(=O)NC(C)c3ccccc3)OC(c3ccc(OCC4CCCCC4)cc3)CO5)C(=O)O)cc2)c1C
• InChI: InChI=1S/C50H54N4O7/c1-31-32(2)51-23-22-42(31)37-16-14-34(15-17-37)24-43(49(56)57)53-48(55)44-25-39-26-45-46(27-40(39)28-54(44)50(58)52-33(3)36-12-8-5-9-13-36)61-47(30-60-45)38-18-20-41(21-19-38)59-29-35-10-6-4-7-11-35/h5,8-9,12-23,26-27,33,35,43-44,47H,4,6-7,10-11,24-25,28-30H2,1-3H3,(H,52,58)(H,53,55)(H,56,57)
• InChIKey: LGHKZBHSYSYNHV-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.00
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(cyclohexylmethoxy)phenyl]-7-(1-phenylethylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The IUPAC name of 2-[[3-[4-(cyclohexylmethoxy)phenyl]-7-(1-phenylethylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (CID 76761614) is 2-[[3-[4-(cyclohexylmethoxy)phenyl]-7-(1-phenylethylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

What is the SMILES notation for 2-[[3-[4-(cyclohexylmethoxy)phenyl]-7-(1-phenylethylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The canonical SMILES for 2-[[3-[4-(cyclohexylmethoxy)phenyl]-7-(1-phenylethylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is Cc1nccc(-c2ccc(CC(NC(=O)C3Cc4cc5c(cc4CN3C(=O)NC(C)c3ccccc3)OC(c3ccc(OCC4CCCCC4)cc3)CO5)C(=O)O)cc2)c1C.

What is the InChIKey of 2-[[3-[4-(cyclohexylmethoxy)phenyl]-7-(1-phenylethylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The InChIKey is LGHKZBHSYSYNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N4O7/c1-31-32(2)51-23-22-42(31)37-16-14-34(15-17-37)24-43(49(56)57)53-48(55)44-25-39-26-45-46(27-40(39)28-54(44)50(58)52-33(3)36-12-8-5-9-13-36)61-47(30-60-45)38-18-20-41(21-19-38)59-29-35-10-6-4-7-11-35/h5,8-9,12-23,26-27,33,35,43-44,47H,4,6-7,10-11,24-25,28-30H2,1-3H3,(H,52,58)(H,53,55)(H,56,57).

What are the key properties of 2-[[3-[4-(cyclohexylmethoxy)phenyl]-7-(1-phenylethylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

2-[[3-[4-(cyclohexylmethoxy)phenyl]-7-(1-phenylethylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid has a molecular weight of 823.00 g/mol, XLogP of 8.85, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-(cyclohexylmethoxy)phenyl]-7-(1-phenylethylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 76761614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).