[(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

C23H28N2OS — CID 92562062

IUPAC[(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
SMILESCc1ccccc1CN1CC[C@H]2[C@@H](C1)[C@H](c1ccsc1)CN2C(=O)C1CC1
InChIInChI=1S/C23H28N2OS/c1-16-4-2-3-5-18(16)12-24-10-8-22-21(13-24)20(19-9-11-27-15-19)14-25(22)23(26)17-6-7-17/h2-5,9,11,15,17,20-22H,6-8,10,12-14H2,1H3/t20-,21-,22-/m0/s1
InChIKeyXLFYOZINLGYXOK-FKBYEOEOSA-N
MW380.56 g/mol
LogP4.28
Rot. Bonds4

About [(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

[(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 (PubChem CID 92562062) has the molecular formula C23H28N2OS and a molecular weight of 380.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID92562062
Molecular FormulaC23H28N2OS
Molecular Weight380.56 g/mol
Exact Mass380.19
IUPAC Name[(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
SMILESCc1ccccc1CN1CC[C@H]2[C@@H](C1)[C@H](c1ccsc1)CN2C(=O)C1CC1
InChIInChI=1S/C23H28N2OS/c1-16-4-2-3-5-18(16)12-24-10-8-22-21(13-24)20(19-9-11-27-15-19)14-25(22)23(26)17-6-7-17/h2-5,9,11,15,17,20-22H,6-8,10,12-14H2,1H3/t20-,21-,22-/m0/s1
InChIKeyXLFYOZINLGYXOK-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-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)-5-(cyclohexylmethyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92578403
[(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-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
CID 92562056
[(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
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
1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 126465227
[(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-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 92560949
1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 92550018
[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone
CID 42454210

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccccc1CN1CC[C@H]2[C@@H](C1)[C@H](c1ccsc1)CN2C(=O)C1CC1.
What is the InChIKey of [(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?
The InChIKey is XLFYOZINLGYXOK-FKBYEOEOSA-N. The full InChI is InChI=1S/C23H28N2OS/c1-16-4-2-3-5-18(16)12-24-10-8-22-21(13-24)20(19-9-11-27-15-19)14-25(22)23(26)17-6-7-17/h2-5,9,11,15,17,20-22H,6-8,10,12-14H2,1H3/t20-,21-,22-/m0/s1.
What are the key properties of [(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?
[(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 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-[(2-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 92562062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).