methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C23H26N2O4S — CID 24747331

IUPACmethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1
InChIInChI=1S/C23H26N2O4S/c1-29-22(27)21-17(20-12-14-4-2-3-5-19(14)30-20)13-15-6-7-18(21)25(15)23(28)24-10-8-16(26)9-11-24/h2-5,12,15-16,18,26H,6-11,13H2,1H3/t15-,18+/m0/s1
InChIKeyANTBLTPLMLTHPL-MAUKXSAKSA-N
MW426.54 g/mol
LogP3.64
Rot. Bonds2

About methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747331) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747331
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1
InChIInChI=1S/C23H26N2O4S/c1-29-22(27)21-17(20-12-14-4-2-3-5-19(14)30-20)13-15-6-7-18(21)25(15)23(28)24-10-8-16(26)9-11-24/h2-5,12,15-16,18,26H,6-11,13H2,1H3/t15-,18+/m0/s1
InChIKeyANTBLTPLMLTHPL-MAUKXSAKSA-N
XLogP3.64
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747331) is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1.
What is the InChIKey of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is ANTBLTPLMLTHPL-MAUKXSAKSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-29-22(27)21-17(20-12-14-4-2-3-5-19(14)30-20)13-15-6-7-18(21)25(15)23(28)24-10-8-16(26)9-11-24/h2-5,12,15-16,18,26H,6-11,13H2,1H3/t15-,18+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).