[(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

C23H28N2OS — CID 92560873

IUPAC[(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
SMILESCc1cccc(CN2CC[C@H]3[C@@H](C2)[C@H](c2ccsc2)CN3C(=O)C2CC2)c1
InChIInChI=1S/C23H28N2OS/c1-16-3-2-4-17(11-16)12-24-9-7-22-21(13-24)20(19-8-10-27-15-19)14-25(22)23(26)18-5-6-18/h2-4,8,10-11,15,18,20-22H,5-7,9,12-14H2,1H3/t20-,21-,22-/m0/s1
InChIKeyOBPCUZHNKXYEJF-FKBYEOEOSA-N
MW380.56 g/mol
LogP4.28
Rot. Bonds4

About [(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

[(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 (PubChem CID 92560873) has the molecular formula C23H28N2OS and a molecular weight of 380.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID92560873
Molecular FormulaC23H28N2OS
Molecular Weight380.56 g/mol
Exact Mass380.19
IUPAC Name[(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
SMILESCc1cccc(CN2CC[C@H]3[C@@H](C2)[C@H](c2ccsc2)CN3C(=O)C2CC2)c1
InChIInChI=1S/C23H28N2OS/c1-16-3-2-4-17(11-16)12-24-9-7-22-21(13-24)20(19-8-10-27-15-19)14-25(22)23(26)18-5-6-18/h2-4,8,10-11,15,18,20-22H,5-7,9,12-14H2,1H3/t20-,21-,22-/m0/s1
InChIKeyOBPCUZHNKXYEJF-FKBYEOEOSA-N
XLogP4.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(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
[(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
[(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
[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone
CID 92572411
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone
CID 92560867
1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one
CID 92585510
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
[(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone
CID 92560971
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 83983411
1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one
CID 92553167
[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone
CID 42454210
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cccc(CN2CC[C@H]3[C@@H](C2)[C@H](c2ccsc2)CN3C(=O)C2CC2)c1.
What is the InChIKey of [(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?
The InChIKey is OBPCUZHNKXYEJF-FKBYEOEOSA-N. The full InChI is InChI=1S/C23H28N2OS/c1-16-3-2-4-17(11-16)12-24-9-7-22-21(13-24)20(19-8-10-27-15-19)14-25(22)23(26)18-5-6-18/h2-4,8,10-11,15,18,20-22H,5-7,9,12-14H2,1H3/t20-,21-,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 380.56 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 92560873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).