1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone

C22H26N2O3S — CID 92559341

IUPAC1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
SMILESCOc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(C(=O)c4ccc(C)s4)[C@H]23)cc1
InChIInChI=1S/C22H26N2O3S/c1-14-6-11-20(28-14)22(26)23-12-4-5-19-21(23)18(13-24(19)15(2)25)16-7-9-17(27-3)10-8-16/h6-11,18-19,21H,4-5,12-13H2,1-3H3/t18-,19-,21-/m1/s1
InChIKeyQFTXIQFGYLAUHM-SFHLNBCPSA-N
MW398.53 g/mol
LogP3.68
Rot. Bonds3

About 1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone

1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone (PubChem CID 92559341) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
PubChem CID92559341
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
SMILESCOc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(C(=O)c4ccc(C)s4)[C@H]23)cc1
InChIInChI=1S/C22H26N2O3S/c1-14-6-11-20(28-14)22(26)23-12-4-5-19-21(23)18(13-24(19)15(2)25)16-7-9-17(27-3)10-8-16/h6-11,18-19,21H,4-5,12-13H2,1-3H3/t18-,19-,21-/m1/s1
InChIKeyQFTXIQFGYLAUHM-SFHLNBCPSA-N
XLogP3.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one
CID 92549946
1-[(3S,3aR,7aR)-4-(3-ethylimidazole-4-carbonyl)-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 92604653
[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone
CID 72913441
1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
CID 92549390
1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 126417250
(2-methylpyrrolidin-1-yl)-(5-methylthiophen-2-yl)methanone
CID 18711915
(2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133135267
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 133122632
5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 124687784
tert-butyl (3R,3aS,7aS)-3-(4-methoxyphenyl)-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 110090483
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334
[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 97422813

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone (CID 92559341) is 1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone is COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(C(=O)c4ccc(C)s4)[C@H]23)cc1.
What is the InChIKey of 1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The InChIKey is QFTXIQFGYLAUHM-SFHLNBCPSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-14-6-11-20(28-14)22(26)23-12-4-5-19-21(23)18(13-24(19)15(2)25)16-7-9-17(27-3)10-8-16/h6-11,18-19,21H,4-5,12-13H2,1-3H3/t18-,19-,21-/m1/s1.
What are the key properties of 1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone has a molecular weight of 398.53 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,7aR)-3-(4-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 92559341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).