[7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone

C26H37N3O — CID 154995108

IUPAC[7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
SMILESCCCCc1ccc(N2CCCc3cc(C(=O)N4CCCC[C@H]4C)[nH]c32)cc1CC
InChIInChI=1S/C26H37N3O/c1-4-6-11-21-13-14-23(17-20(21)5-2)29-16-9-12-22-18-24(27-25(22)29)26(30)28-15-8-7-10-19(28)3/h13-14,17-19,27H,4-12,15-16H2,1-3H3/t19-/m1/s1
InChIKeyBELAGUYMOSFMTD-LJQANCHMSA-N
MW407.60 g/mol
LogP6.02
Rot. Bonds6

About [7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone

[7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone (PubChem CID 154995108) has the molecular formula C26H37N3O and a molecular weight of 407.60 g/mol. Its IUPAC name is [7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
PubChem CID154995108
Molecular FormulaC26H37N3O
Molecular Weight407.60 g/mol
Exact Mass407.29
IUPAC Name[7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
SMILESCCCCc1ccc(N2CCCc3cc(C(=O)N4CCCC[C@H]4C)[nH]c32)cc1CC
InChIInChI=1S/C26H37N3O/c1-4-6-11-21-13-14-23(17-20(21)5-2)29-16-9-12-22-18-24(27-25(22)29)26(30)28-15-8-7-10-19(28)3/h13-14,17-19,27H,4-12,15-16H2,1-3H3/t19-/m1/s1
InChIKeyBELAGUYMOSFMTD-LJQANCHMSA-N
XLogP6.02
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

(2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one
CID 154994033
[3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 156640770
(5-amino-1H-indol-2-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 63118391
[(2R)-2-methylpiperidin-1-yl]-naphthalen-1-ylmethanone
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6-(2-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 13369760
[(2S)-2-methylpiperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 92719861
(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 713107
5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride
CID 65366989
5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 65389074
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984
(2-chloro-6-propyl-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 113379665
4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid
CID 122033520

Frequently Asked Questions

What is the IUPAC name of [7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone (CID 154995108) is [7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone is CCCCc1ccc(N2CCCc3cc(C(=O)N4CCCC[C@H]4C)[nH]c32)cc1CC.
What is the InChIKey of [7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone?
The InChIKey is BELAGUYMOSFMTD-LJQANCHMSA-N. The full InChI is InChI=1S/C26H37N3O/c1-4-6-11-21-13-14-23(17-20(21)5-2)29-16-9-12-22-18-24(27-25(22)29)26(30)28-15-8-7-10-19(28)3/h13-14,17-19,27H,4-12,15-16H2,1-3H3/t19-/m1/s1.
What are the key properties of [7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone?
[7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone has a molecular weight of 407.60 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 154995108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).