1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione

C28H36N6O4 — CID 177364685

IUPAC1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione
SMILESCc1cc([N+](=O)[O-])ccc1N1CCC(CN2CCN(c3ccc(N4CCC(=O)NC4=O)c(C)c3)CC2)CC1
InChIInChI=1S/C28H36N6O4/c1-20-18-24(34(37)38)4-5-25(20)32-10-7-22(8-11-32)19-30-13-15-31(16-14-30)23-3-6-26(21(2)17-23)33-12-9-27(35)29-28(33)36/h3-6,17-18,22H,7-16,19H2,1-2H3,(H,29,35,36)
InChIKeyGVIDRICQQFTOIB-UHFFFAOYSA-N
MW520.63 g/mol
LogP3.70
Rot. Bonds6

About 1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione

1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 177364685) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID177364685
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Name1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione
SMILESCc1cc([N+](=O)[O-])ccc1N1CCC(CN2CCN(c3ccc(N4CCC(=O)NC4=O)c(C)c3)CC2)CC1
InChIInChI=1S/C28H36N6O4/c1-20-18-24(34(37)38)4-5-25(20)32-10-7-22(8-11-32)19-30-13-15-31(16-14-30)23-3-6-26(21(2)17-23)33-12-9-27(35)29-28(33)36/h3-6,17-18,22H,7-16,19H2,1-2H3,(H,29,35,36)
InChIKeyGVIDRICQQFTOIB-UHFFFAOYSA-N
XLogP3.70
TPSA102.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methylphenyl]-1,3-diazinane-2,4-dione
CID 166948250
N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine
CID 59597809
3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177362770
2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 113248015
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
1-(2-methyl-4-nitrophenyl)imidazolidin-2-one
CID 115370555
1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane
CID 55828375
5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 174228240
1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 170008119
3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177363167
3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 166522010
1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine
CID 133348181

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione (CID 177364685) is 1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione is Cc1cc([N+](=O)[O-])ccc1N1CCC(CN2CCN(c3ccc(N4CCC(=O)NC4=O)c(C)c3)CC2)CC1.
What is the InChIKey of 1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is GVIDRICQQFTOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-20-18-24(34(37)38)4-5-25(20)32-10-7-22(8-11-32)19-30-13-15-31(16-14-30)23-3-6-26(21(2)17-23)33-12-9-27(35)29-28(33)36/h3-6,17-18,22H,7-16,19H2,1-2H3,(H,29,35,36).
What are the key properties of 1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 520.63 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177364685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).