[(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone

C24H30N2O2S — CID 92599900

IUPAC[(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
SMILESCOc1cccc(CN2CC[C@H]3[C@@H](C2)[C@H](c2ccsc2)CN3C(=O)C2CCC2)c1
InChIInChI=1S/C24H30N2O2S/c1-28-20-7-2-4-17(12-20)13-25-10-8-23-22(14-25)21(19-9-11-29-16-19)15-26(23)24(27)18-5-3-6-18/h2,4,7,9,11-12,16,18,21-23H,3,5-6,8,10,13-15H2,1H3/t21-,22-,23-/m0/s1
InChIKeyRYKNHOBVEGGWTO-VABKMULXSA-N
MW410.58 g/mol
LogP4.37
Rot. Bonds5

About [(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone

[(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone (PubChem CID 92599900) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is [(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
PubChem CID92599900
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name[(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
SMILESCOc1cccc(CN2CC[C@H]3[C@@H](C2)[C@H](c2ccsc2)CN3C(=O)C2CCC2)c1
InChIInChI=1S/C24H30N2O2S/c1-28-20-7-2-4-17(12-20)13-25-10-8-23-22(14-25)21(19-9-11-29-16-19)15-26(23)24(27)18-5-3-6-18/h2,4,7,9,11-12,16,18,21-23H,3,5-6,8,10,13-15H2,1H3/t21-,22-,23-/m0/s1
InChIKeyRYKNHOBVEGGWTO-VABKMULXSA-N
XLogP4.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,3aR,7aS)-5-[(3-methylphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92560873
[(3R,3aR,7aS)-3-(4-methoxyphenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92560872
1-[(3S,3aS,7aR)-5-[(4-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one
CID 92551838
[(3R,3aR,7aS)-5-[(2-methylphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92562062
[(3R,3aR,7aS)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92596509
[(3R,3aR,7aS)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92596520
[(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone
CID 92596675
[(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92600275
1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 126466433
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
[(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92590132
[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
CID 92600284

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone?
The IUPAC name of [(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone (CID 92599900) is [(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone is COc1cccc(CN2CC[C@H]3[C@@H](C2)[C@H](c2ccsc2)CN3C(=O)C2CCC2)c1.
What is the InChIKey of [(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone?
The InChIKey is RYKNHOBVEGGWTO-VABKMULXSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-28-20-7-2-4-17(12-20)13-25-10-8-23-22(14-25)21(19-9-11-29-16-19)15-26(23)24(27)18-5-3-6-18/h2,4,7,9,11-12,16,18,21-23H,3,5-6,8,10,13-15H2,1H3/t21-,22-,23-/m0/s1.
What are the key properties of [(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone?
[(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone has a molecular weight of 410.58 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 92599900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).