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

C25H31N3O4S — CID 25312712

IUPAC2-[(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
SMILESO=C([O-])C[C@@H]1CCN(C(=O)c2cccs2)C[C@@H]1CC[NH+]1C[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+/m0/s1
InChIKeyVYZNWXYIRKOUNZ-LWYYNNOASA-N
MW469.61 g/mol
LogP0.22
Rot. Bonds6

About 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

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 (PubChem CID 25312712) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID25312712
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name2-[(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
SMILESO=C([O-])C[C@@H]1CCN(C(=O)c2cccs2)C[C@@H]1CC[NH+]1C[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+/m0/s1
InChIKeyVYZNWXYIRKOUNZ-LWYYNNOASA-N
XLogP0.22
TPSA86.88 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 ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4869566
(1S,9S)-11-[(2-hydroxyphenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7429529
(1R,9S)-11-(4-hydroxybut-2-ynyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7002417
N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide
CID 11884413
(1S,9S)-11-[(2R)-2-hydroxy-2-phenylethyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6953932
(1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7454111
(1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride
CID 44655046
(1R,9S)-3-cyclohexyl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9420063
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
6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 5304884
11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3402072

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C([O-])C[C@@H]1CCN(C(=O)c2cccs2)C[C@@H]1CC[NH+]1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of 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?
The InChIKey is VYZNWXYIRKOUNZ-LWYYNNOASA-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+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 469.61 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25312712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).