(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-N-[[2-(3-nitrophenyl)-1,3-dioxolan-2-yl]methyl]-8-azabicyclo[3.2.1]octane-2-carboxamide

C26H31N3O5 — CID 16748297

IUPAC(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-N-[[2-(3-nitrophenyl)-1,3-dioxolan-2-yl]methyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)NCC2(c4cccc([N+](=O)[O-])c4)OCCO2)N3C)cc1
InChIInChI=1S/C26H31N3O5/c1-17-6-8-18(9-7-17)22-15-20-10-11-23(28(20)2)24(22)25(30)27-16-26(33-12-13-34-26)19-4-3-5-21(14-19)29(31)32/h3-9,14,20,22-24H,10-13,15-16H2,1-2H3,(H,27,30)/t20-,22+,23+,24-/m0/s1
InChIKeyGFVYAXCKHHZGGQ-RBVMOCNTSA-N
MW465.55 g/mol
LogP3.49
Rot. Bonds6

About (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-N-[[2-(3-nitrophenyl)-1,3-dioxolan-2-yl]methyl]-8-azabicyclo[3.2.1]octane-2-carboxamide

(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-N-[[2-(3-nitrophenyl)-1,3-dioxolan-2-yl]methyl]-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 16748297) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-N-[[2-(3-nitrophenyl)-1,3-dioxolan-2-yl]methyl]-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-N-[[2-(3-nitrophenyl)-1,3-dioxolan-2-yl]methyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
PubChem CID16748297
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-N-[[2-(3-nitrophenyl)-1,3-dioxolan-2-yl]methyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)NCC2(c4cccc([N+](=O)[O-])c4)OCCO2)N3C)cc1
InChIInChI=1S/C26H31N3O5/c1-17-6-8-18(9-7-17)22-15-20-10-11-23(28(20)2)24(22)25(30)27-16-26(33-12-13-34-26)19-4-3-5-21(14-19)29(31)32/h3-9,14,20,22-24H,10-13,15-16H2,1-2H3,(H,27,30)/t20-,22+,23+,24-/m0/s1
InChIKeyGFVYAXCKHHZGGQ-RBVMOCNTSA-N
XLogP3.49
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
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'}

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Related Compounds

(1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide
CID 16748379
2-(azidomethyl)-2-(3-nitrophenyl)-1,3-dioxolane
CID 16749260
(1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11695292
6-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5036377
methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10249467
(2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide
CID 9274324
5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075689
[2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone
CID 121134777
methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 91373114
1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene
CID 57407498
4-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]piperidine
CID 140984841
ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43075752

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-N-[[2-(3-nitrophenyl)-1,3-dioxolan-2-yl]methyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-N-[[2-(3-nitrophenyl)-1,3-dioxolan-2-yl]methyl]-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 16748297) is (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-N-[[2-(3-nitrophenyl)-1,3-dioxolan-2-yl]methyl]-8-azabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-N-[[2-(3-nitrophenyl)-1,3-dioxolan-2-yl]methyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-N-[[2-(3-nitrophenyl)-1,3-dioxolan-2-yl]methyl]-8-azabicyclo[3.2.1]octane-2-carboxamide is Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)NCC2(c4cccc([N+](=O)[O-])c4)OCCO2)N3C)cc1.
What is the InChIKey of (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-N-[[2-(3-nitrophenyl)-1,3-dioxolan-2-yl]methyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is GFVYAXCKHHZGGQ-RBVMOCNTSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-17-6-8-18(9-7-17)22-15-20-10-11-23(28(20)2)24(22)25(30)27-16-26(33-12-13-34-26)19-4-3-5-21(14-19)29(31)32/h3-9,14,20,22-24H,10-13,15-16H2,1-2H3,(H,27,30)/t20-,22+,23+,24-/m0/s1.
What are the key properties of (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-N-[[2-(3-nitrophenyl)-1,3-dioxolan-2-yl]methyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?
(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-N-[[2-(3-nitrophenyl)-1,3-dioxolan-2-yl]methyl]-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-N-[[2-(3-nitrophenyl)-1,3-dioxolan-2-yl]methyl]-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 16748297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).