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

C25H31N3O4S — CID 162807125

IUPAC2-[(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
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2cccs2)C[C@H]1CCN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C25H31N3O4S/c29-23-5-1-3-21-20-11-17(14-28(21)23)13-26(15-20)8-6-19-16-27(9-7-18(19)12-24(30)31)25(32)22-4-2-10-33-22/h1-5,10,17-20H,6-9,11-16H2,(H,30,31)/t17-,18+,19-,20-/m1/s1
InChIKeyVYZNWXYIRKOUNZ-IYWMVGAKSA-N
MW469.61 g/mol
LogP2.97
Rot. Bonds6

About 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

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 (PubChem CID 162807125) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID162807125
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name2-[(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
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2cccs2)C[C@H]1CCN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C25H31N3O4S/c29-23-5-1-3-21-20-11-17(14-28(21)23)13-26(15-20)8-6-19-16-27(9-7-18(19)12-24(30)31)25(32)22-4-2-10-33-22/h1-5,10,17-20H,6-9,11-16H2,(H,30,31)/t17-,18+,19-,20-/m1/s1
InChIKeyVYZNWXYIRKOUNZ-IYWMVGAKSA-N
XLogP2.97
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
2-[(3R,4S)-3-[2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetate
CID 25312712
2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 162966155
3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid
CID 98107825
11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4869566
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-(2-cyclopentylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084354
N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]thiophene-2-carboxamide
CID 4093570

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C[C@@H]1CCN(C(=O)c2cccs2)C[C@H]1CCN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of 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?
The InChIKey is VYZNWXYIRKOUNZ-IYWMVGAKSA-N. The full InChI is InChI=1S/C25H31N3O4S/c29-23-5-1-3-21-20-11-17(14-28(21)23)13-26(15-20)8-6-19-16-27(9-7-18(19)12-24(30)31)25(32)22-4-2-10-33-22/h1-5,10,17-20H,6-9,11-16H2,(H,30,31)/t17-,18+,19-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 469.61 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162807125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).