(4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine

C25H29N3O2 — CID 175231940

IUPAC(4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine
SMILESCC1=C[C@@H](c2cccc([N+](=O)[O-])c2)C(CC2CCNC2)=C(C)N1Cc1ccccc1
InChIInChI=1S/C25H29N3O2/c1-18-13-25(22-9-6-10-23(15-22)28(29)30)24(14-21-11-12-26-16-21)19(2)27(18)17-20-7-4-3-5-8-20/h3-10,13,15,21,25-26H,11-12,14,16-17H2,1-2H3/t21?,25-/m0/s1
InChIKeyYAVORYZVIHIKRI-QBGQUKIHSA-N
MW403.53 g/mol
LogP5.37
Rot. Bonds6

About (4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine

(4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine (PubChem CID 175231940) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine.

Molecular Properties

Compound Name(4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine
PubChem CID175231940
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine
SMILESCC1=C[C@@H](c2cccc([N+](=O)[O-])c2)C(CC2CCNC2)=C(C)N1Cc1ccccc1
InChIInChI=1S/C25H29N3O2/c1-18-13-25(22-9-6-10-23(15-22)28(29)30)24(14-21-11-12-26-16-21)19(2)27(18)17-20-7-4-3-5-8-20/h3-10,13,15,21,25-26H,11-12,14,16-17H2,1-2H3/t21?,25-/m0/s1
InChIKeyYAVORYZVIHIKRI-QBGQUKIHSA-N
XLogP5.37
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890
2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine
CID 70493693
3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine
CID 114795921
2-(3-nitrophenyl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 91660403
3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine
CID 84797001
N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922746
N-[(3-nitrophenyl)methyl]piperidin-3-amine
CID 55083688
3-[(3-methylphenyl)methyl]pyrrolidine
CID 55252909
3-[(3-nitrophenyl)methoxy]pyrrolidine
CID 18388249
(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 1480723
3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 3758611
ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 66572175

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine?
The IUPAC name of (4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine (CID 175231940) is (4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine.
What is the SMILES notation for (4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine?
The canonical SMILES for (4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine is CC1=C[C@@H](c2cccc([N+](=O)[O-])c2)C(CC2CCNC2)=C(C)N1Cc1ccccc1.
What is the InChIKey of (4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine?
The InChIKey is YAVORYZVIHIKRI-QBGQUKIHSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-18-13-25(22-9-6-10-23(15-22)28(29)30)24(14-21-11-12-26-16-21)19(2)27(18)17-20-7-4-3-5-8-20/h3-10,13,15,21,25-26H,11-12,14,16-17H2,1-2H3/t21?,25-/m0/s1.
What are the key properties of (4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine?
(4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine has a molecular weight of 403.53 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine is sourced from PubChem (CID 175231940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).