(1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde

C23H25N3O6 — CID 166440382

IUPAC(1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde
SMILESO=C[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]([N+](=O)[O-])[C@H](C2CCCCC2)[C@@]1(O)c1ccccn1
InChIInChI=1S/C23H25N3O6/c27-14-18-20(15-9-11-17(12-10-15)25(29)30)22(26(31)32)21(16-6-2-1-3-7-16)23(18,28)19-8-4-5-13-24-19/h4-5,8-14,16,18,20-22,28H,1-3,6-7H2/t18-,20-,21+,22+,23+/m1/s1
InChIKeySXRLDDFSJMSXMZ-HMWDHGCWSA-N
MW439.47 g/mol
LogP3.63
Rot. Bonds6

About (1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde

(1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde (PubChem CID 166440382) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is (1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde
PubChem CID166440382
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name(1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde
SMILESO=C[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]([N+](=O)[O-])[C@H](C2CCCCC2)[C@@]1(O)c1ccccn1
InChIInChI=1S/C23H25N3O6/c27-14-18-20(15-9-11-17(12-10-15)25(29)30)22(26(31)32)21(16-6-2-1-3-7-16)23(18,28)19-8-4-5-13-24-19/h4-5,8-14,16,18,20-22,28H,1-3,6-7H2/t18-,20-,21+,22+,23+/m1/s1
InChIKeySXRLDDFSJMSXMZ-HMWDHGCWSA-N
XLogP3.63
TPSA136.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde?
The IUPAC name of (1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde (CID 166440382) is (1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde.
What is the SMILES notation for (1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde?
The canonical SMILES for (1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde is O=C[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]([N+](=O)[O-])[C@H](C2CCCCC2)[C@@]1(O)c1ccccn1.
What is the InChIKey of (1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde?
The InChIKey is SXRLDDFSJMSXMZ-HMWDHGCWSA-N. The full InChI is InChI=1S/C23H25N3O6/c27-14-18-20(15-9-11-17(12-10-15)25(29)30)22(26(31)32)21(16-6-2-1-3-7-16)23(18,28)19-8-4-5-13-24-19/h4-5,8-14,16,18,20-22,28H,1-3,6-7H2/t18-,20-,21+,22+,23+/m1/s1.
What are the key properties of (1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde?
(1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde has a molecular weight of 439.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5S)-3-cyclohexyl-2-hydroxy-4-nitro-5-(4-nitrophenyl)-2-pyridin-2-ylcyclopentane-1-carbaldehyde is sourced from PubChem (CID 166440382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).