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

C27H35N3O3 — CID 25312762

IUPAC2-[(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
SMILESO=C(O)C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C27H35N3O3/c31-26-8-4-7-25-24-13-21(17-30(25)26)16-29(19-24)12-10-23-18-28(11-9-22(23)14-27(32)33)15-20-5-2-1-3-6-20/h1-8,21-24H,9-19H2,(H,32,33)/t21-,22-,23-,24+/m0/s1
InChIKeySVJXCJROFMLTFM-NEWJYFPISA-N
MW449.60 g/mol
LogP3.27
Rot. Bonds7

About 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

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 (PubChem CID 25312762) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID25312762
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name2-[(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
SMILESO=C(O)C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C27H35N3O3/c31-26-8-4-7-25-24-13-21(17-30(25)26)16-29(19-24)12-10-23-18-28(11-9-22(23)14-27(32)33)15-20-5-2-1-3-6-20/h1-8,21-24H,9-19H2,(H,32,33)/t21-,22-,23-,24+/m0/s1
InChIKeySVJXCJROFMLTFM-NEWJYFPISA-N
XLogP3.27
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(1R,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7156392
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
2-[(3R,4S)-1-[(2-hydroxyphenyl)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 25312770
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
11-Benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione
CID 85424421
(1S)-11-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6,12-dione
CID 146164550
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
2-[1-[(4-Fluorophenyl)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 74418978
2-[(3S,4S)-1-[(4-fluorophenyl)methyl]-3-[2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid
CID 162796049

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of 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?
The InChIKey is SVJXCJROFMLTFM-NEWJYFPISA-N. The full InChI is InChI=1S/C27H35N3O3/c31-26-8-4-7-25-24-13-21(17-30(25)26)16-29(19-24)12-10-23-18-28(11-9-22(23)14-27(32)33)15-20-5-2-1-3-6-20/h1-8,21-24H,9-19H2,(H,32,33)/t21-,22-,23-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 449.60 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25312762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).