4-[4-[(3R)-3-tert-butylpiperidin-1-yl]anilino]-7-(3-methylimidazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C26H32N6O — CID 167616415

IUPAC4-[4-[(3R)-3-tert-butylpiperidin-1-yl]anilino]-7-(3-methylimidazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCn1cncc1-c1cnc(Nc2ccc(N3CCC[C@H](C(C)(C)C)C3)cc2)c2c1CNC2=O
InChIInChI=1S/C26H32N6O/c1-26(2,3)17-6-5-11-32(15-17)19-9-7-18(8-10-19)30-24-23-21(13-29-25(23)33)20(12-28-24)22-14-27-16-31(22)4/h7-10,12,14,16-17H,5-6,11,13,15H2,1-4H3,(H,28,30)(H,29,33)/t17-/m0/s1
InChIKeyBDUCJRXMXWWFFR-KRWDZBQOSA-N
MW444.58 g/mol
LogP4.73
Rot. Bonds4

About 4-[4-[(3R)-3-tert-butylpiperidin-1-yl]anilino]-7-(3-methylimidazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

4-[4-[(3R)-3-tert-butylpiperidin-1-yl]anilino]-7-(3-methylimidazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 167616415) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[4-[(3R)-3-tert-butylpiperidin-1-yl]anilino]-7-(3-methylimidazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4-[4-[(3R)-3-tert-butylpiperidin-1-yl]anilino]-7-(3-methylimidazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID167616415
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name4-[4-[(3R)-3-tert-butylpiperidin-1-yl]anilino]-7-(3-methylimidazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCn1cncc1-c1cnc(Nc2ccc(N3CCC[C@H](C(C)(C)C)C3)cc2)c2c1CNC2=O
InChIInChI=1S/C26H32N6O/c1-26(2,3)17-6-5-11-32(15-17)19-9-7-18(8-10-19)30-24-23-21(13-29-25(23)33)20(12-28-24)22-14-27-16-31(22)4/h7-10,12,14,16-17H,5-6,11,13,15H2,1-4H3,(H,28,30)(H,29,33)/t17-/m0/s1
InChIKeyBDUCJRXMXWWFFR-KRWDZBQOSA-N
XLogP4.73
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2S)-2-tert-butylmorpholin-4-yl]anilino]-7-pyridin-4-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-hydroxypiperidin-1-yl)anilino]-5,6-dihydrocyclopenta[c]pyridin-7-one
CID 167537796
7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2H-isoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylindol-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-[(3S)-3-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one
CID 161398817
4-(3-tert-butylpiperidin-1-yl)pyrimidine
CID 58394793
7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 172767592
5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one
CID 143585612
8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 142733067
ethane;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-2,3-dihydroisoindol-1-one
CID 156652075
4-[[6-cyclopentyl-5-[(dimethylamino)methyl]-3-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 167532320
7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-phenyl-2,3-dihydroisoindol-1-one
CID 164927049
7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 155138090
4-(2,3-dimethylimidazol-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one
CID 164927100
5-[8-(4-piperazin-4-id-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;prop-1-ene;rubidium(1+)
CID 143585611

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-3-tert-butylpiperidin-1-yl]anilino]-7-(3-methylimidazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4-[4-[(3R)-3-tert-butylpiperidin-1-yl]anilino]-7-(3-methylimidazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 167616415) is 4-[4-[(3R)-3-tert-butylpiperidin-1-yl]anilino]-7-(3-methylimidazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4-[4-[(3R)-3-tert-butylpiperidin-1-yl]anilino]-7-(3-methylimidazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4-[4-[(3R)-3-tert-butylpiperidin-1-yl]anilino]-7-(3-methylimidazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is Cn1cncc1-c1cnc(Nc2ccc(N3CCC[C@H](C(C)(C)C)C3)cc2)c2c1CNC2=O.
What is the InChIKey of 4-[4-[(3R)-3-tert-butylpiperidin-1-yl]anilino]-7-(3-methylimidazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is BDUCJRXMXWWFFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H32N6O/c1-26(2,3)17-6-5-11-32(15-17)19-9-7-18(8-10-19)30-24-23-21(13-29-25(23)33)20(12-28-24)22-14-27-16-31(22)4/h7-10,12,14,16-17H,5-6,11,13,15H2,1-4H3,(H,28,30)(H,29,33)/t17-/m0/s1.
What are the key properties of 4-[4-[(3R)-3-tert-butylpiperidin-1-yl]anilino]-7-(3-methylimidazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
4-[4-[(3R)-3-tert-butylpiperidin-1-yl]anilino]-7-(3-methylimidazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 444.58 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-3-tert-butylpiperidin-1-yl]anilino]-7-(3-methylimidazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 167616415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).