[4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate

C31H34N2O6 — CID 177338577

About [4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate

[4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate (PubChem CID 177338577) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is [4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
• PubChem CID: 177338577
• Molecular Formula: C31H34N2O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.24
• IUPAC Name: [4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)OC2CCCc3ccccc3C2c2ccccc2)c1OC(=O)C(C)C
• InChI: InChI=1S/C31H34N2O6/c1-19(2)30(35)39-28-25(37-4)17-18-32-27(28)29(34)33-20(3)31(36)38-24-16-10-14-21-11-8-9-15-23(21)26(24)22-12-6-5-7-13-22/h5-9,11-13,15,17-20,24,26H,10,14,16H2,1-4H3,(H,33,34)/t20-,24?,26?/m0/s1
• InChIKey: QNIBDAAUIVVUEF-IGDXQIGKSA-N
• XLogP: 4.85
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate?

The IUPAC name of [4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate (CID 177338577) is [4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate.

What is the SMILES notation for [4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate?

The canonical SMILES for [4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)OC2CCCc3ccccc3C2c2ccccc2)c1OC(=O)C(C)C.

What is the InChIKey of [4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate?

The InChIKey is QNIBDAAUIVVUEF-IGDXQIGKSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-19(2)30(35)39-28-25(37-4)17-18-32-27(28)29(34)33-20(3)31(36)38-24-16-10-14-21-11-8-9-15-23(21)26(24)22-12-6-5-7-13-22/h5-9,11-13,15,17-20,24,26H,10,14,16H2,1-4H3,(H,33,34)/t20-,24?,26?/m0/s1.

What are the key properties of [4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate?

[4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate has a molecular weight of 530.62 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate is sourced from PubChem (CID 177338577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).