2-[1-[(2-hydroxyphenyl)methyl]-3-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-4-yl]acetic acid

C27H35N3O4 — CID 74418974

About 2-[1-[(2-hydroxyphenyl)methyl]-3-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-4-yl]acetic acid

2-[1-[(2-hydroxyphenyl)methyl]-3-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-4-yl]acetic acid (PubChem CID 74418974) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-[1-[(2-hydroxyphenyl)methyl]-3-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2-hydroxyphenyl)methyl]-3-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-4-yl]acetic acid
• PubChem CID: 74418974
• Molecular Formula: C27H35N3O4
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.26
• IUPAC Name: 2-[1-[(2-hydroxyphenyl)methyl]-3-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-4-yl]acetic acid
• SMILES: O=C(O)CC1CCN(Cc2ccccc2O)CC1CCN1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C27H35N3O4/c31-25-6-2-1-4-22(25)17-29-10-8-20(13-27(33)34)21(16-29)9-11-28-14-19-12-23(18-28)24-5-3-7-26(32)30(24)15-19/h1-7,19-21,23,31H,8-18H2,(H,33,34)
• InChIKey: FDOJDEODULYEDE-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 86.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-hydroxyphenyl)methyl]-3-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[(2-hydroxyphenyl)methyl]-3-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-4-yl]acetic acid (CID 74418974) is 2-[1-[(2-hydroxyphenyl)methyl]-3-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[(2-hydroxyphenyl)methyl]-3-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[(2-hydroxyphenyl)methyl]-3-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(Cc2ccccc2O)CC1CCN1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of 2-[1-[(2-hydroxyphenyl)methyl]-3-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-4-yl]acetic acid?

The InChIKey is FDOJDEODULYEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c31-25-6-2-1-4-22(25)17-29-10-8-20(13-27(33)34)21(16-29)9-11-28-14-19-12-23(18-28)24-5-3-7-26(32)30(24)15-19/h1-7,19-21,23,31H,8-18H2,(H,33,34).

What are the key properties of 2-[1-[(2-hydroxyphenyl)methyl]-3-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-4-yl]acetic acid?

2-[1-[(2-hydroxyphenyl)methyl]-3-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 465.59 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-hydroxyphenyl)methyl]-3-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 74418974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).