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

C29H26N2O3S — CID 24747290

IUPACmethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C29H26N2O3S/c1-34-28(32)27-23(26-15-19-8-3-5-12-25(19)35-26)16-21-13-14-24(27)31(21)29(33)30-17-20-10-6-9-18-7-2-4-11-22(18)20/h2-12,15,21,24H,13-14,16-17H2,1H3,(H,30,33)/t21-,24+/m0/s1
InChIKeyHSUBARWQUZXUKF-XUZZJYLKSA-N
MW482.61 g/mol
LogP6.13
Rot. Bonds4

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

methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747290) has the molecular formula C29H26N2O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747290
Molecular FormulaC29H26N2O3S
Molecular Weight482.61 g/mol
Exact Mass482.17
IUPAC Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C29H26N2O3S/c1-34-28(32)27-23(26-15-19-8-3-5-12-25(19)35-26)16-21-13-14-24(27)31(21)29(33)30-17-20-10-6-9-18-7-2-4-11-22(18)20/h2-12,15,21,24H,13-14,16-17H2,1H3,(H,30,33)/t21-,24+/m0/s1
InChIKeyHSUBARWQUZXUKF-XUZZJYLKSA-N
XLogP6.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747170
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(2-methylsulfinylethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747332
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747291
(1S,5S)-N-(naphthalen-1-ylmethyl)-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98214795
methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747323
methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067970
methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747288
N-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
CID 63006320
methyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067632
methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067912
N-[(2-methoxyphenyl)methyl]-1-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
CID 43921128
2-(4-methoxyphenyl)sulfanyl-N-(naphthalen-1-ylmethyl)acetamide
CID 112816195

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747290) is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(naphthalen-1-ylmethylcarbamoyl)-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-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12.
What is the InChIKey of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is HSUBARWQUZXUKF-XUZZJYLKSA-N. The full InChI is InChI=1S/C29H26N2O3S/c1-34-28(32)27-23(26-15-19-8-3-5-12-25(19)35-26)16-21-13-14-24(27)31(21)29(33)30-17-20-10-6-9-18-7-2-4-11-22(18)20/h2-12,15,21,24H,13-14,16-17H2,1H3,(H,30,33)/t21-,24+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 482.61 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).