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

C24H32N2O2S — CID 92551838

About 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

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 (PubChem CID 92551838) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 92551838
• Molecular Formula: C24H32N2O2S
• Molecular Weight: 412.60 g/mol
• Exact Mass: 412.22
• IUPAC Name: 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
• SMILES: COc1ccc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccsc2)CN3C(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C24H32N2O2S/c1-24(2,3)23(27)26-15-20(18-10-12-29-16-18)21-14-25(11-9-22(21)26)13-17-5-7-19(28-4)8-6-17/h5-8,10,12,16,20-22H,9,11,13-15H2,1-4H3/t20-,21-,22-/m1/s1
• InChIKey: VRCYGJHTKUGRRK-YPAWHYETSA-N
• XLogP: 4.62
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.60
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccsc2)CN3C(=O)C(C)(C)C)cc1.

What is the InChIKey of 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?

The InChIKey is VRCYGJHTKUGRRK-YPAWHYETSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-24(2,3)23(27)26-15-20(18-10-12-29-16-18)21-14-25(11-9-22(21)26)13-17-5-7-19(28-4)8-6-17/h5-8,10,12,16,20-22H,9,11,13-15H2,1-4H3/t20-,21-,22-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 412.60 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 92551838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).