5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine

C33H48N2O3 — CID 102444776

IUPAC5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine
SMILESCCCCCCCCC1C([N+](=O)[O-])C(c2ccccc2)C(CCCCCCC)=CN1c1ccc(OC)cc1
InChIInChI=1S/C33H48N2O3/c1-4-6-8-10-12-17-21-31-33(35(36)37)32(27-18-15-13-16-19-27)28(20-14-11-9-7-5-2)26-34(31)29-22-24-30(38-3)25-23-29/h13,15-16,18-19,22-26,31-33H,4-12,14,17,20-21H2,1-3H3
InChIKeyWUGSIDPYMKCIHQ-UHFFFAOYSA-N
MW520.76 g/mol
LogP9.31
Rot. Bonds17

About 5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine

5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine (PubChem CID 102444776) has the molecular formula C33H48N2O3 and a molecular weight of 520.76 g/mol. Its IUPAC name is 5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine.

Molecular Properties

Compound Name5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine
PubChem CID102444776
Molecular FormulaC33H48N2O3
Molecular Weight520.76 g/mol
Exact Mass520.37
IUPAC Name5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine
SMILESCCCCCCCCC1C([N+](=O)[O-])C(c2ccccc2)C(CCCCCCC)=CN1c1ccc(OC)cc1
InChIInChI=1S/C33H48N2O3/c1-4-6-8-10-12-17-21-31-33(35(36)37)32(27-18-15-13-16-19-27)28(20-14-11-9-7-5-2)26-34(31)29-22-24-30(38-3)25-23-29/h13,15-16,18-19,22-26,31-33H,4-12,14,17,20-21H2,1-3H3
InChIKeyWUGSIDPYMKCIHQ-UHFFFAOYSA-N
XLogP9.31
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine
CID 102444773
methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate
CID 134943790
(2R,3R)-2-decyl-1-(4-methoxyphenyl)-2-methyl-3-phenylaziridine
CID 71378075
(2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine
CID 102356628
(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one
CID 154598200
ethyl (4S,5S,6S)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate
CID 166439920
ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate
CID 166440093
3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one
CID 154983171
(2R,3S)-2-heptyl-3-nitro-1-(1-phenylethyl)pyrrolidine
CID 102356633
1-(4-methoxyphenyl)-3-pentylpyrrolidine-2,5-dione
CID 141142430
(4R,5R)-1-benzyl-5-butoxy-3-(4-methoxyphenyl)-4-phenylimidazolidin-2-one
CID 101122993
1-hexyl-3,4-diphenylpyrrolidine-2,5-dione
CID 58821955

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine?
The IUPAC name of 5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine (CID 102444776) is 5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine.
What is the SMILES notation for 5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine?
The canonical SMILES for 5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine is CCCCCCCCC1C([N+](=O)[O-])C(c2ccccc2)C(CCCCCCC)=CN1c1ccc(OC)cc1.
What is the InChIKey of 5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine?
The InChIKey is WUGSIDPYMKCIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O3/c1-4-6-8-10-12-17-21-31-33(35(36)37)32(27-18-15-13-16-19-27)28(20-14-11-9-7-5-2)26-34(31)29-22-24-30(38-3)25-23-29/h13,15-16,18-19,22-26,31-33H,4-12,14,17,20-21H2,1-3H3.
What are the key properties of 5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine?
5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine has a molecular weight of 520.76 g/mol, XLogP of 9.31, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine is sourced from PubChem (CID 102444776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).