2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid

C28H35N3O5 — CID 25312695

IUPAC2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2)cc1
InChIInChI=1S/C28H35N3O5/c1-36-24-7-5-20(6-8-24)28(35)30-12-10-21(14-27(33)34)22(18-30)9-11-29-15-19-13-23(17-29)25-3-2-4-26(32)31(25)16-19/h2-8,19,21-23H,9-18H2,1H3,(H,33,34)/t19-,21-,22-,23+/m0/s1
InChIKeyOBWQZBHZTXULDO-XXTHSBEZSA-N
MW493.60 g/mol
LogP2.92
Rot. Bonds7

About 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 25312695) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-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 Name2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID25312695
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2)cc1
InChIInChI=1S/C28H35N3O5/c1-36-24-7-5-20(6-8-24)28(35)30-12-10-21(14-27(33)34)22(18-30)9-11-29-15-19-13-23(17-29)25-3-2-4-26(32)31(25)16-19/h2-8,19,21-23H,9-18H2,1H3,(H,33,34)/t19-,21-,22-,23+/m0/s1
InChIKeyOBWQZBHZTXULDO-XXTHSBEZSA-N
XLogP2.92
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-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-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid (CID 25312695) is 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-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-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-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-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid is COc1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2)cc1.
What is the InChIKey of 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-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 OBWQZBHZTXULDO-XXTHSBEZSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-36-24-7-5-20(6-8-24)28(35)30-12-10-21(14-27(33)34)22(18-30)9-11-29-15-19-13-23(17-29)25-3-2-4-26(32)31(25)16-19/h2-8,19,21-23H,9-18H2,1H3,(H,33,34)/t19-,21-,22-,23+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-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 493.60 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-[(1R,9S)-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 25312695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).