5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate

C26H31N3O6 — CID 70380485

IUPAC5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate
SMILESCC1=C(OC(=O)OCCCCCN)C(c2ccccc2OCc2ccccc2)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C26H31N3O6/c1-18-24(29(31)32)23(25(19(2)28-18)35-26(30)33-16-10-4-9-15-27)21-13-7-8-14-22(21)34-17-20-11-5-3-6-12-20/h3,5-8,11-14,23,28H,4,9-10,15-17,27H2,1-2H3
InChIKeyHFIDPOHLXCYWEM-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.97
Rot. Bonds11

About 5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate

5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate (PubChem CID 70380485) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is 5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate.

Molecular Properties

Compound Name5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate
PubChem CID70380485
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate
SMILESCC1=C(OC(=O)OCCCCCN)C(c2ccccc2OCc2ccccc2)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C26H31N3O6/c1-18-24(29(31)32)23(25(19(2)28-18)35-26(30)33-16-10-4-9-15-27)21-13-7-8-14-22(21)34-17-20-11-5-3-6-12-20/h3,5-8,11-14,23,28H,4,9-10,15-17,27H2,1-2H3
InChIKeyHFIDPOHLXCYWEM-UHFFFAOYSA-N
XLogP4.97
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 4-phenylbutyl carbonate
CID 70384493
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 3-phenylpropyl carbonate
CID 70385020
decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate
CID 70397431
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 6-hydroxyhexyl carbonate
CID 70384112
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] pentyl carbonate
CID 70384268
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate
CID 70383689
2-[benzyl(methyl)amino]ethyl [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] carbonate
CID 70384040
3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 70476454
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] (2-methyl-1-phenylpropan-2-yl) carbonate
CID 70385181
[4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70352309
[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70537843
2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid
CID 88658585

Frequently Asked Questions

What is the IUPAC name of 5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate?
The IUPAC name of 5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate (CID 70380485) is 5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate.
What is the SMILES notation for 5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate?
The canonical SMILES for 5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate is CC1=C(OC(=O)OCCCCCN)C(c2ccccc2OCc2ccccc2)C([N+](=O)[O-])=C(C)N1.
What is the InChIKey of 5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate?
The InChIKey is HFIDPOHLXCYWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-18-24(29(31)32)23(25(19(2)28-18)35-26(30)33-16-10-4-9-15-27)21-13-7-8-14-22(21)34-17-20-11-5-3-6-12-20/h3,5-8,11-14,23,28H,4,9-10,15-17,27H2,1-2H3.
What are the key properties of 5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate?
5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate has a molecular weight of 481.55 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate is sourced from PubChem (CID 70380485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).