(3R,3aS,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C23H18N4O5 — CID 1424015

IUPAC(3R,3aS,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4cccc([N+](=O)[O-])c4)[C@H]3c3ccncc3)C2=O)cc1
InChIInChI=1S/C23H18N4O5/c1-14-5-7-16(8-6-14)25-22(28)19-20(15-9-11-24-12-10-15)26(32-21(19)23(25)29)17-3-2-4-18(13-17)27(30)31/h2-13,19-21H,1H3/t19-,20-,21+/m0/s1
InChIKeyIKDDKLDLWXZRND-PCCBWWKXSA-N
MW430.42 g/mol
LogP3.35
Rot. Bonds4

About (3R,3aS,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 1424015) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is (3R,3aS,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID1424015
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC Name(3R,3aS,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4cccc([N+](=O)[O-])c4)[C@H]3c3ccncc3)C2=O)cc1
InChIInChI=1S/C23H18N4O5/c1-14-5-7-16(8-6-14)25-22(28)19-20(15-9-11-24-12-10-15)26(32-21(19)23(25)29)17-3-2-4-18(13-17)27(30)31/h2-13,19-21H,1H3/t19-,20-,21+/m0/s1
InChIKeyIKDDKLDLWXZRND-PCCBWWKXSA-N
XLogP3.35
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360208
(3S,3aR,6aS)-3,5-bis(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557365
3-(4-methylphenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4977255
(3R,3aS,6aS)-3-(4-methylphenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528139
5-(4-fluorophenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4526918
(3R,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1423868
(3S,3aR,6aS)-5-(4-chlorophenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1423827
(3R,3aS,6aS)-3-(4-methylphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580169
(3S,3aR,6aR)-2-(3-nitrophenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98358407
(3S,3aS,6aS)-5-(2-methylphenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528272
(3S,3aR,6aR)-5-(4-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7007896
(3S,3aS,6aR)-5-(4-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7183239

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 1424015) is (3R,3aS,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4cccc([N+](=O)[O-])c4)[C@H]3c3ccncc3)C2=O)cc1.
What is the InChIKey of (3R,3aS,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is IKDDKLDLWXZRND-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H18N4O5/c1-14-5-7-16(8-6-14)25-22(28)19-20(15-9-11-24-12-10-15)26(32-21(19)23(25)29)17-3-2-4-18(13-17)27(30)31/h2-13,19-21H,1H3/t19-,20-,21+/m0/s1.
What are the key properties of (3R,3aS,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 430.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 1424015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).