(2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one

C27H27N3O5 — CID 91554881

IUPAC(2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one
SMILESCc1ccc(CN2[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C(C)[C@]2(C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H27N3O5/c1-18-10-12-20(13-11-18)17-28-25(21-6-4-8-23(14-21)29(32)33)16-26(31)19(2)27(28,3)22-7-5-9-24(15-22)30(34)35/h4-15,19,25H,16-17H2,1-3H3/t19?,25-,27+/m0/s1
InChIKeyVEVZTNAARSMZMN-KKMBHWEUSA-N
MW473.53 g/mol
LogP5.88
Rot. Bonds6

About (2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one

(2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one (PubChem CID 91554881) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one.

Molecular Properties

Compound Name(2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one
PubChem CID91554881
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one
SMILESCc1ccc(CN2[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C(C)[C@]2(C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H27N3O5/c1-18-10-12-20(13-11-18)17-28-25(21-6-4-8-23(14-21)29(32)33)16-26(31)19(2)27(28,3)22-7-5-9-24(15-22)30(34)35/h4-15,19,25H,16-17H2,1-3H3/t19?,25-,27+/m0/s1
InChIKeyVEVZTNAARSMZMN-KKMBHWEUSA-N
XLogP5.88
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 24774527
1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene
CID 57407498
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
CID 66572942
[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1420169
4-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]piperidine
CID 140984841
4-[(3R)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1009813
(4R)-7,7-dimethyl-1-(4-methylphenyl)-4-(3-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1267005
7,7-dimethyl-1-(4-methylphenyl)-4-(3-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 4540355
3-(2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675221
(1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one
CID 95363827
1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 75217590

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one?
The IUPAC name of (2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one (CID 91554881) is (2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one.
What is the SMILES notation for (2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one?
The canonical SMILES for (2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one is Cc1ccc(CN2[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C(C)[C@]2(C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one?
The InChIKey is VEVZTNAARSMZMN-KKMBHWEUSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-18-10-12-20(13-11-18)17-28-25(21-6-4-8-23(14-21)29(32)33)16-26(31)19(2)27(28,3)22-7-5-9-24(15-22)30(34)35/h4-15,19,25H,16-17H2,1-3H3/t19?,25-,27+/m0/s1.
What are the key properties of (2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one?
(2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one has a molecular weight of 473.53 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one is sourced from PubChem (CID 91554881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).