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

C28H35N3O4 — CID 25312675

IUPAC2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C28H35N3O4/c32-26-8-4-7-25-24-13-21(17-31(25)26)16-29(18-24)11-9-23-19-30(12-10-22(23)15-28(34)35)27(33)14-20-5-2-1-3-6-20/h1-8,21-24H,9-19H2,(H,34,35)/t21-,22-,23-,24+/m0/s1
InChIKeyJHWGZDACLDXELJ-NEWJYFPISA-N
MW477.61 g/mol
LogP2.84
Rot. Bonds7

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

2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid (PubChem CID 25312675) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
PubChem CID25312675
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C28H35N3O4/c32-26-8-4-7-25-24-13-21(17-31(25)26)16-29(18-24)11-9-23-19-30(12-10-22(23)15-28(34)35)27(33)14-20-5-2-1-3-6-20/h1-8,21-24H,9-19H2,(H,34,35)/t21-,22-,23-,24+/m0/s1
InChIKeyJHWGZDACLDXELJ-NEWJYFPISA-N
XLogP2.84
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)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

Related Compounds

3,3-dimethyl-5-oxo-5-[(1R,9S)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid
CID 9424343
2-[(3R,4S)-1-[(4-fluorophenyl)methyl]-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 25312782
4-[(5R,6R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 56679669
5-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid
CID 11885167
5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 7682107
4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
CID 11941315
2-[(3R,4S)-1-benzyl-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 25312762
2-[(3R,4S)-1-benzoyl-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 28959833
2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-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 45360497
4-[(5R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 86573429
2-[(3R,4S)-1-(4-fluorobenzoyl)-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 25312702
2-[1-(4-Fluorobenzoyl)-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 74418952

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid (CID 25312675) is 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid?
The InChIKey is JHWGZDACLDXELJ-NEWJYFPISA-N. The full InChI is InChI=1S/C28H35N3O4/c32-26-8-4-7-25-24-13-21(17-31(25)26)16-29(18-24)11-9-23-19-30(12-10-22(23)15-28(34)35)27(33)14-20-5-2-1-3-6-20/h1-8,21-24H,9-19H2,(H,34,35)/t21-,22-,23-,24+/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid has a molecular weight of 477.61 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 25312675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).