1-[1-[1-[(1-benzoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methylindol-4-yl]-1,3-diazinane-2,4-dione

C31H37N5O3 — CID 176562149

IUPAC1-[1-[1-[(1-benzoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methylindol-4-yl]-1,3-diazinane-2,4-dione
SMILESCc1cc2c(N3CCC(=O)NC3=O)cccc2n1C1CCN(CC2CCN(C(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C31H37N5O3/c1-22-20-26-27(35-19-14-29(37)32-31(35)39)8-5-9-28(26)36(22)25-12-15-33(16-13-25)21-23-10-17-34(18-11-23)30(38)24-6-3-2-4-7-24/h2-9,20,23,25H,10-19,21H2,1H3,(H,32,37,39)
InChIKeyDFNWVWVKKUDRNL-UHFFFAOYSA-N
MW527.67 g/mol
LogP4.59
Rot. Bonds5

About 1-[1-[1-[(1-benzoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methylindol-4-yl]-1,3-diazinane-2,4-dione

1-[1-[1-[(1-benzoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methylindol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 176562149) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 1-[1-[1-[(1-benzoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methylindol-4-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[1-[1-[(1-benzoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methylindol-4-yl]-1,3-diazinane-2,4-dione
PubChem CID176562149
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Name1-[1-[1-[(1-benzoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methylindol-4-yl]-1,3-diazinane-2,4-dione
SMILESCc1cc2c(N3CCC(=O)NC3=O)cccc2n1C1CCN(CC2CCN(C(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C31H37N5O3/c1-22-20-26-27(35-19-14-29(37)32-31(35)39)8-5-9-28(26)36(22)25-12-15-33(16-13-25)21-23-10-17-34(18-11-23)30(38)24-6-3-2-4-7-24/h2-9,20,23,25H,10-19,21H2,1H3,(H,32,37,39)
InChIKeyDFNWVWVKKUDRNL-UHFFFAOYSA-N
XLogP4.59
TPSA77.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-methyl-1-[1-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;2-[(1Z)-1,4,4-triamino-3-morpholin-4-ylbuta-1,3-dienyl]phenol
CID 176562762
tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 176561949
1-[1-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)piperidin-4-yl]indazol-4-yl]-1,3-diazinane-2,4-dione
CID 169195244
1-[2-chloro-4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 170953556
1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 171484884
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 110284785
benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
CID 171485104
6-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyridazine-3-carboxamide
CID 170242536
(3-methylphenyl)-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 141155816
1-[2-chloro-5-[4-(3-hydroxypropyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 171484986
1-[1-[1-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]piperidin-4-yl]indazol-4-yl]-1,3-diazinane-2,4-dione
CID 170241895
1-[4-[4-[(4-methylpiperidin-1-yl)methyl]piperidine-1-carbonyl]phenyl]ethanone
CID 176683805

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(1-benzoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methylindol-4-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[1-[1-[(1-benzoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methylindol-4-yl]-1,3-diazinane-2,4-dione (CID 176562149) is 1-[1-[1-[(1-benzoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methylindol-4-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[1-[1-[(1-benzoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methylindol-4-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[1-[1-[(1-benzoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methylindol-4-yl]-1,3-diazinane-2,4-dione is Cc1cc2c(N3CCC(=O)NC3=O)cccc2n1C1CCN(CC2CCN(C(=O)c3ccccc3)CC2)CC1.
What is the InChIKey of 1-[1-[1-[(1-benzoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methylindol-4-yl]-1,3-diazinane-2,4-dione?
The InChIKey is DFNWVWVKKUDRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-22-20-26-27(35-19-14-29(37)32-31(35)39)8-5-9-28(26)36(22)25-12-15-33(16-13-25)21-23-10-17-34(18-11-23)30(38)24-6-3-2-4-7-24/h2-9,20,23,25H,10-19,21H2,1H3,(H,32,37,39).
What are the key properties of 1-[1-[1-[(1-benzoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methylindol-4-yl]-1,3-diazinane-2,4-dione?
1-[1-[1-[(1-benzoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methylindol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 527.67 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(1-benzoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methylindol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176562149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).