N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide

C25H33N3O6 — CID 51953699

IUPACN-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCc2ccc(CN3C[C@H](C)C[C@H](C)C3)cc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C25H33N3O6/c1-16-10-17(2)14-27(13-16)15-19-8-6-18(7-9-19)12-26-25(29)20-11-21(32-3)23(33-4)24(34-5)22(20)28(30)31/h6-9,11,16-17H,10,12-15H2,1-5H3,(H,26,29)/t16-,17+
InChIKeyWPFDMWPKWUQUIY-CALCHBBNSA-N
MW471.55 g/mol
LogP4.03
Rot. Bonds9

About N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide

N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 51953699) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID51953699
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC NameN-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCc2ccc(CN3C[C@H](C)C[C@H](C)C3)cc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C25H33N3O6/c1-16-10-17(2)14-27(13-16)15-19-8-6-18(7-9-19)12-26-25(29)20-11-21(32-3)23(33-4)24(34-5)22(20)28(30)31/h6-9,11,16-17H,10,12-15H2,1-5H3,(H,26,29)/t16-,17+
InChIKeyWPFDMWPKWUQUIY-CALCHBBNSA-N
XLogP4.03
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 51953699) is N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)NCc2ccc(CN3C[C@H](C)C[C@H](C)C3)cc2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is WPFDMWPKWUQUIY-CALCHBBNSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-16-10-17(2)14-27(13-16)15-19-8-6-18(7-9-19)12-26-25(29)20-11-21(32-3)23(33-4)24(34-5)22(20)28(30)31/h6-9,11,16-17H,10,12-15H2,1-5H3,(H,26,29)/t16-,17+.
What are the key properties of N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 471.55 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 51953699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).