(4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate

C66H75N9O18 — CID 139125400

IUPAC(4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate
SMILESCC(C)[C@H]1CC[C@@](COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)(c2ccncc2)CC1.CC(C)[C@H]1CC[C@@](COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)(c2ccncc2)CC1.CC(C)[C@H]1CC[C@@](COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)(c2ccncc2)CC1
InChIInChI=1S/3C22H25N3O6/c3*1-15(2)16-3-7-22(8-4-16,18-5-9-23-10-6-18)14-31-21(26)17-11-19(24(27)28)13-20(12-17)25(29)30/h3*5-6,9-13,15-16H,3-4,7-8,14H2,1-2H3/t3*16-,22+
InChIKeyZPLHVWUPAAXNAH-BWZLVTAQSA-N
MW1282.37 g/mol
LogP14.52
Rot. Bonds21

About (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate

(4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate (PubChem CID 139125400) has the molecular formula C66H75N9O18 and a molecular weight of 1282.37 g/mol. Its IUPAC name is (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name(4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate
PubChem CID139125400
Molecular FormulaC66H75N9O18
Molecular Weight1282.37 g/mol
Exact Mass1281.52
IUPAC Name(4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate
SMILESCC(C)[C@H]1CC[C@@](COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)(c2ccncc2)CC1.CC(C)[C@H]1CC[C@@](COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)(c2ccncc2)CC1.CC(C)[C@H]1CC[C@@](COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)(c2ccncc2)CC1
InChIInChI=1S/3C22H25N3O6/c3*1-15(2)16-3-7-22(8-4-16,18-5-9-23-10-6-18)14-31-21(26)17-11-19(24(27)28)13-20(12-17)25(29)30/h3*5-6,9-13,15-16H,3-4,7-8,14H2,1-2H3/t3*16-,22+
InChIKeyZPLHVWUPAAXNAH-BWZLVTAQSA-N
XLogP14.52
TPSA376.41 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001282.37
LogP ≤ 514.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

2-(4-Methyl-4-pyridin-4-ylcyclohexyl)propan-2-yl 3,5-dinitrobenzoate
CID 139125399
3,5-Dinitrobenzoic acid-4,4'-bipyridine-4-(dimethylamino)benzoic acid
CID 139147370
Ethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate
CID 67553141
Ethyl 5-amino-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate
CID 158069082
Tert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate
CID 160586338
Ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate
CID 160606578
[(1R,2R,4aR,5R,8aS)-1-[(3,5-dinitrobenzoyl)oxymethyl]-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] pyridine-3-carboxylate
CID 60201563
5-[4-[3,5-Bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate
CID 102195041
(4-Propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate
CID 139125401

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate?
The IUPAC name of (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate (CID 139125400) is (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate.
What is the SMILES notation for (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate?
The canonical SMILES for (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate is CC(C)[C@H]1CC[C@@](COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)(c2ccncc2)CC1.CC(C)[C@H]1CC[C@@](COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)(c2ccncc2)CC1.CC(C)[C@H]1CC[C@@](COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)(c2ccncc2)CC1.
What is the InChIKey of (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate?
The InChIKey is ZPLHVWUPAAXNAH-BWZLVTAQSA-N. The full InChI is InChI=1S/3C22H25N3O6/c3*1-15(2)16-3-7-22(8-4-16,18-5-9-23-10-6-18)14-31-21(26)17-11-19(24(27)28)13-20(12-17)25(29)30/h3*5-6,9-13,15-16H,3-4,7-8,14H2,1-2H3/t3*16-,22+.
What are the key properties of (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate?
(4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate has a molecular weight of 1282.37 g/mol, XLogP of 14.52, 21 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yl-1-pyridin-4-ylcyclohexyl)methyl 3,5-dinitrobenzoate is sourced from PubChem (CID 139125400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).