[2-[(5,7-dimethylidene-3a,4-dihydroindole-4,6-diylium-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone

C27H31N3O2+4 — CID 91450189

IUPAC[2-[(5,7-dimethylidene-3a,4-dihydroindole-4,6-diylium-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone
SMILESC=C1[CH+]C(=C)C2=NC(CC3CCCCN3C(=O)c3nc(C)ccc3OCC([CH2+])[CH2+])=CC2[CH+]1
InChIInChI=1S/C27H31N3O2/c1-17(2)16-32-24-10-9-20(5)28-26(24)27(31)30-11-7-6-8-23(30)15-22-14-21-13-18(3)12-19(4)25(21)29-22/h9-10,12-14,17,21,23H,1-4,6-8,11,15-16H2,5H3/q+4
InChIKeyGMIVEAXIIQUDCD-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.93
Rot. Bonds6

About [2-[(5,7-dimethylidene-3a,4-dihydroindole-4,6-diylium-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone

[2-[(5,7-dimethylidene-3a,4-dihydroindole-4,6-diylium-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone (PubChem CID 91450189) has the molecular formula C27H31N3O2+4 and a molecular weight of 429.56 g/mol. Its IUPAC name is [2-[(5,7-dimethylidene-3a,4-dihydroindole-4,6-diylium-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[2-[(5,7-dimethylidene-3a,4-dihydroindole-4,6-diylium-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone
PubChem CID91450189
Molecular FormulaC27H31N3O2+4
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name[2-[(5,7-dimethylidene-3a,4-dihydroindole-4,6-diylium-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone
SMILESC=C1[CH+]C(=C)C2=NC(CC3CCCCN3C(=O)c3nc(C)ccc3OCC([CH2+])[CH2+])=CC2[CH+]1
InChIInChI=1S/C27H31N3O2/c1-17(2)16-32-24-10-9-20(5)28-26(24)27(31)30-11-7-6-8-23(30)15-22-14-21-13-18(3)12-19(4)25(21)29-22/h9-10,12-14,17,21,23H,1-4,6-8,11,15-16H2,5H3/q+4
InChIKeyGMIVEAXIIQUDCD-UHFFFAOYSA-N
XLogP4.93
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[(8-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone;hydrochloride
CID 46701604
[3-(cyclopropylmethoxy)-6-methyl-2-pyridinyl]-[(2S)-2-[(7,8-dimethylimidazo[1,2-c]pyrimidin-2-yl)methyl]piperidin-1-yl]methanone
CID 67442661
[(2S)-2-[(3-chloro-8-methylimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-1-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone
CID 46701613
[(2S)-2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-1-yl]-(6-methyl-3-propan-2-yloxy-2-pyridinyl)methanone
CID 46701483
3-(cyclobutylmethoxy)-6-methylpyridine-2-carboxylic acid
CID 79157043
(2-ethylpiperidin-1-yl)-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112760228
(2-ethylpiperidin-1-yl)-[7-methyl-4-(4-methylanilino)-1,8-naphthyridin-3-yl]methanone;hydrochloride
CID 146064028
3-(2-ethylpiperidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 53270959
[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109312606
3-[2-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
CID 57329267
[(2S)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67158229
(2,6-dimethoxyphenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 683288

Frequently Asked Questions

What is the IUPAC name of [2-[(5,7-dimethylidene-3a,4-dihydroindole-4,6-diylium-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone?
The IUPAC name of [2-[(5,7-dimethylidene-3a,4-dihydroindole-4,6-diylium-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone (CID 91450189) is [2-[(5,7-dimethylidene-3a,4-dihydroindole-4,6-diylium-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone.
What is the SMILES notation for [2-[(5,7-dimethylidene-3a,4-dihydroindole-4,6-diylium-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone?
The canonical SMILES for [2-[(5,7-dimethylidene-3a,4-dihydroindole-4,6-diylium-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone is C=C1[CH+]C(=C)C2=NC(CC3CCCCN3C(=O)c3nc(C)ccc3OCC([CH2+])[CH2+])=CC2[CH+]1.
What is the InChIKey of [2-[(5,7-dimethylidene-3a,4-dihydroindole-4,6-diylium-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone?
The InChIKey is GMIVEAXIIQUDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-17(2)16-32-24-10-9-20(5)28-26(24)27(31)30-11-7-6-8-23(30)15-22-14-21-13-18(3)12-19(4)25(21)29-22/h9-10,12-14,17,21,23H,1-4,6-8,11,15-16H2,5H3/q+4.
What are the key properties of [2-[(5,7-dimethylidene-3a,4-dihydroindole-4,6-diylium-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone?
[2-[(5,7-dimethylidene-3a,4-dihydroindole-4,6-diylium-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone has a molecular weight of 429.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5,7-dimethylidene-3a,4-dihydroindole-4,6-diylium-2-yl)methyl]piperidin-1-yl]-[6-methyl-3-(2-methylpropoxy)-2-pyridinyl]methanone is sourced from PubChem (CID 91450189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).