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

C35H41N5O5 — CID 177363167

IUPAC3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(CN2C(=O)CCN(c3ccc(N4CCC(C5CCN(c6ccc([N+](=O)[O-])cc6)CC5)CC4)cc3C)C2=O)cc1
InChIInChI=1S/C35H41N5O5/c1-25-23-31(9-12-33(25)38-22-17-34(41)39(35(38)42)24-26-3-10-32(45-2)11-4-26)37-20-15-28(16-21-37)27-13-18-36(19-14-27)29-5-7-30(8-6-29)40(43)44/h3-12,23,27-28H,13-22,24H2,1-2H3
InChIKeyZHASBAFDQWRBOW-UHFFFAOYSA-N
MW611.74 g/mol
LogP6.40
Rot. Bonds8

About 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

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 (PubChem CID 177363167) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID177363167
Molecular FormulaC35H41N5O5
Molecular Weight611.74 g/mol
Exact Mass611.31
IUPAC Name3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(CN2C(=O)CCN(c3ccc(N4CCC(C5CCN(c6ccc([N+](=O)[O-])cc6)CC5)CC4)cc3C)C2=O)cc1
InChIInChI=1S/C35H41N5O5/c1-25-23-31(9-12-33(25)38-22-17-34(41)39(35(38)42)24-26-3-10-32(45-2)11-4-26)37-20-15-28(16-21-37)27-13-18-36(19-14-27)29-5-7-30(8-6-29)40(43)44/h3-12,23,27-28H,13-22,24H2,1-2H3
InChIKeyZHASBAFDQWRBOW-UHFFFAOYSA-N
XLogP6.40
TPSA99.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 56.40
H-Bond Donors ≤ 50
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

3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[4-(4-nitrophenyl)piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177362194
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
1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177362961
1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177363693
1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177363708
3-[(4-methoxyphenyl)methyl]-1-(7-piperidin-1-ylisoquinolin-4-yl)-1,3-diazinane-2,4-dione
CID 172811457
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 166113645
1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177364629
tert-butyl 2-[4-[1-[1-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperidin-4-yl]azetidin-3-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 177362762
2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde
CID 175959334
1-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 8597408

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2C(=O)CCN(c3ccc(N4CCC(C5CCN(c6ccc([N+](=O)[O-])cc6)CC5)CC4)cc3C)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is ZHASBAFDQWRBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O5/c1-25-23-31(9-12-33(25)38-22-17-34(41)39(35(38)42)24-26-3-10-32(45-2)11-4-26)37-20-15-28(16-21-37)27-13-18-36(19-14-27)29-5-7-30(8-6-29)40(43)44/h3-12,23,27-28H,13-22,24H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 611.74 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177363167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).