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

C22H28N4O3 — CID 92604653

IUPAC1-[(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
SMILESCCn1cncc1C(=O)N1CCC[C@@H]2[C@H]1[C@@H](c1ccc(OC)cc1)CN2C(C)=O
InChIInChI=1S/C22H28N4O3/c1-4-24-14-23-12-20(24)22(28)25-11-5-6-19-21(25)18(13-26(19)15(2)27)16-7-9-17(29-3)10-8-16/h7-10,12,14,18-19,21H,4-6,11,13H2,1-3H3/t18-,19-,21-/m1/s1
InChIKeyPEFJSYKEEWVTHP-SFHLNBCPSA-N
MW396.49 g/mol
LogP2.53
Rot. Bonds4

About 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

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 (PubChem CID 92604653) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID92604653
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-[(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
SMILESCCn1cncc1C(=O)N1CCC[C@@H]2[C@H]1[C@@H](c1ccc(OC)cc1)CN2C(C)=O
InChIInChI=1S/C22H28N4O3/c1-4-24-14-23-12-20(24)22(28)25-11-5-6-19-21(25)18(13-26(19)15(2)27)16-7-9-17(29-3)10-8-16/h7-10,12,14,18-19,21H,4-6,11,13H2,1-3H3/t18-,19-,21-/m1/s1
InChIKeyPEFJSYKEEWVTHP-SFHLNBCPSA-N
XLogP2.53
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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)-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
1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(2-methylpyrazole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
CID 92549398
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-one
CID 133115228
(2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133135267
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
1-[(3R,3aS,9aR)-1-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 92550027
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
(2S,3S,6S)-N-butyl-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133132353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cncc1C(=O)N1CCC[C@@H]2[C@H]1[C@@H](c1ccc(OC)cc1)CN2C(C)=O.
What is the InChIKey of 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?
The InChIKey is PEFJSYKEEWVTHP-SFHLNBCPSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-24-14-23-12-20(24)22(28)25-11-5-6-19-21(25)18(13-26(19)15(2)27)16-7-9-17(29-3)10-8-16/h7-10,12,14,18-19,21H,4-6,11,13H2,1-3H3/t18-,19-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 396.49 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92604653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).