[3-hexyl-5-hydroxy-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)phenyl] 5-nitrooxypentanoate

C26H40N2O6 — CID 90376364

IUPAC[3-hexyl-5-hydroxy-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)phenyl] 5-nitrooxypentanoate
SMILESCCCCCCc1cc(OC(=O)CCCCO[N+](=O)[O-])cc(O)c1C1C=C(C)CCN1C(C)C
InChIInChI=1S/C26H40N2O6/c1-5-6-7-8-11-21-17-22(34-25(30)12-9-10-15-33-28(31)32)18-24(29)26(21)23-16-20(4)13-14-27(23)19(2)3/h16-19,23,29H,5-15H2,1-4H3
InChIKeySTEGRDLAMTXBJC-UHFFFAOYSA-N
MW476.61 g/mol
LogP5.90
Rot. Bonds14

About [3-hexyl-5-hydroxy-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)phenyl] 5-nitrooxypentanoate

[3-hexyl-5-hydroxy-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)phenyl] 5-nitrooxypentanoate (PubChem CID 90376364) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is [3-hexyl-5-hydroxy-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)phenyl] 5-nitrooxypentanoate.

Molecular Properties

Compound Name[3-hexyl-5-hydroxy-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)phenyl] 5-nitrooxypentanoate
PubChem CID90376364
Molecular FormulaC26H40N2O6
Molecular Weight476.61 g/mol
Exact Mass476.29
IUPAC Name[3-hexyl-5-hydroxy-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)phenyl] 5-nitrooxypentanoate
SMILESCCCCCCc1cc(OC(=O)CCCCO[N+](=O)[O-])cc(O)c1C1C=C(C)CCN1C(C)C
InChIInChI=1S/C26H40N2O6/c1-5-6-7-8-11-21-17-22(34-25(30)12-9-10-15-33-28(31)32)18-24(29)26(21)23-16-20(4)13-14-27(23)19(2)3/h16-19,23,29H,5-15H2,1-4H3
InChIKeySTEGRDLAMTXBJC-UHFFFAOYSA-N
XLogP5.90
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate
CID 118620177
4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid
CID 118620213
5-methyl-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)benzene-1,3-diol
CID 23651095
4-[3-hydroxy-5-(4-nitrooxybutyl)-4-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]phenoxy]-4-oxobut-2-enoic acid
CID 154068331
hexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate
CID 118620202
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
(2-nitro-3-pentadecylphenyl) pentadecanoate
CID 102468328
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
(5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate
CID 155476186
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate
CID 118620537

Frequently Asked Questions

What is the IUPAC name of [3-hexyl-5-hydroxy-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)phenyl] 5-nitrooxypentanoate?
The IUPAC name of [3-hexyl-5-hydroxy-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)phenyl] 5-nitrooxypentanoate (CID 90376364) is [3-hexyl-5-hydroxy-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)phenyl] 5-nitrooxypentanoate.
What is the SMILES notation for [3-hexyl-5-hydroxy-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)phenyl] 5-nitrooxypentanoate?
The canonical SMILES for [3-hexyl-5-hydroxy-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)phenyl] 5-nitrooxypentanoate is CCCCCCc1cc(OC(=O)CCCCO[N+](=O)[O-])cc(O)c1C1C=C(C)CCN1C(C)C.
What is the InChIKey of [3-hexyl-5-hydroxy-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)phenyl] 5-nitrooxypentanoate?
The InChIKey is STEGRDLAMTXBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O6/c1-5-6-7-8-11-21-17-22(34-25(30)12-9-10-15-33-28(31)32)18-24(29)26(21)23-16-20(4)13-14-27(23)19(2)3/h16-19,23,29H,5-15H2,1-4H3.
What are the key properties of [3-hexyl-5-hydroxy-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)phenyl] 5-nitrooxypentanoate?
[3-hexyl-5-hydroxy-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)phenyl] 5-nitrooxypentanoate has a molecular weight of 476.61 g/mol, XLogP of 5.90, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hexyl-5-hydroxy-4-(4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)phenyl] 5-nitrooxypentanoate is sourced from PubChem (CID 90376364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).