2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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

C24H30N4O5 — CID 162807249

IUPAC2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccno2)C[C@H]1CCN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C24H30N4O5/c29-22-3-1-2-20-19-10-16(13-28(20)22)12-26(14-19)8-5-18-15-27(9-6-17(18)11-23(30)31)24(32)21-4-7-25-33-21/h1-4,7,16-19H,5-6,8-15H2,(H,30,31)/t16-,17+,18-,19-/m1/s1
InChIKeyYCCDZLNEQMETPW-FCGDIQPGSA-N
MW454.53 g/mol
LogP1.90
Rot. Bonds6

About 2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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

2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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 (PubChem CID 162807249) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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.

Molecular Properties

Compound Name2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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
PubChem CID162807249
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccno2)C[C@H]1CCN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C24H30N4O5/c29-22-3-1-2-20-19-10-16(13-28(20)22)12-26(14-19)8-5-18-15-27(9-6-17(18)11-23(30)31)24(32)21-4-7-25-33-21/h1-4,7,16-19H,5-6,8-15H2,(H,30,31)/t16-,17+,18-,19-/m1/s1
InChIKeyYCCDZLNEQMETPW-FCGDIQPGSA-N
XLogP1.90
TPSA108.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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 with MolForge

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Related Compounds

2-[(3R,4S)-1-(furan-2-carbonyl)-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 25312706
2-[(3S,4S)-3-[2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 162807125
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
3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid
CID 98107825
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid
CID 3674354
(1S,9S)-11-phenacyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162986453
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
11-(3-cyclopentylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084352
11-(2-cyclopentylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084354
1,2-oxazol-5-yl-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 51897824
(1R,9S)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6546067

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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?
The IUPAC name of 2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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 162807249) is 2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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.
What is the SMILES notation for 2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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?
The canonical SMILES for 2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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 is O=C(O)C[C@@H]1CCN(C(=O)c2ccno2)C[C@H]1CCN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of 2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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?
The InChIKey is YCCDZLNEQMETPW-FCGDIQPGSA-N. The full InChI is InChI=1S/C24H30N4O5/c29-22-3-1-2-20-19-10-16(13-28(20)22)12-26(14-19)8-5-18-15-27(9-6-17(18)11-23(30)31)24(32)21-4-7-25-33-21/h1-4,7,16-19H,5-6,8-15H2,(H,30,31)/t16-,17+,18-,19-/m1/s1.
What are the key properties of 2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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?
2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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 has a molecular weight of 454.53 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(1,2-oxazole-5-carbonyl)-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 is sourced from PubChem (CID 162807249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).