[(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone

C26H26N4O9 — CID 132515916

IUPAC[(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone
SMILESC[C@@H]1[C@H]2O[C@H]([C@@H](C)N2C(=O)[C@@]2(C)O[C@@H]2c2ccc([N+](=O)[O-])cc2)N1C(=O)[C@@]1(C)O[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H26N4O9/c1-13-21-28(24(32)26(4)20(39-26)16-7-11-18(12-8-16)30(35)36)14(2)22(37-21)27(13)23(31)25(3)19(38-25)15-5-9-17(10-6-15)29(33)34/h5-14,19-22H,1-4H3/t13-,14-,19-,20-,21-,22-,25+,26+/m1/s1
InChIKeySVFCQQXAVRBPAJ-TVSFNPFMSA-N
MW538.51 g/mol
LogP2.99
Rot. Bonds6

About [(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone

[(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone (PubChem CID 132515916) has the molecular formula C26H26N4O9 and a molecular weight of 538.51 g/mol. Its IUPAC name is [(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone.

Molecular Properties

Compound Name[(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone
PubChem CID132515916
Molecular FormulaC26H26N4O9
Molecular Weight538.51 g/mol
Exact Mass538.17
IUPAC Name[(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone
SMILESC[C@@H]1[C@H]2O[C@H]([C@@H](C)N2C(=O)[C@@]2(C)O[C@@H]2c2ccc([N+](=O)[O-])cc2)N1C(=O)[C@@]1(C)O[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H26N4O9/c1-13-21-28(24(32)26(4)20(39-26)16-7-11-18(12-8-16)30(35)36)14(2)22(37-21)27(13)23(31)25(3)19(38-25)15-5-9-17(10-6-15)29(33)34/h5-14,19-22H,1-4H3/t13-,14-,19-,20-,21-,22-,25+,26+/m1/s1
InChIKeySVFCQQXAVRBPAJ-TVSFNPFMSA-N
XLogP2.99
TPSA161.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone?
The IUPAC name of [(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone (CID 132515916) is [(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone.
What is the SMILES notation for [(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone?
The canonical SMILES for [(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone is C[C@@H]1[C@H]2O[C@H]([C@@H](C)N2C(=O)[C@@]2(C)O[C@@H]2c2ccc([N+](=O)[O-])cc2)N1C(=O)[C@@]1(C)O[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone?
The InChIKey is SVFCQQXAVRBPAJ-TVSFNPFMSA-N. The full InChI is InChI=1S/C26H26N4O9/c1-13-21-28(24(32)26(4)20(39-26)16-7-11-18(12-8-16)30(35)36)14(2)22(37-21)27(13)23(31)25(3)19(38-25)15-5-9-17(10-6-15)29(33)34/h5-14,19-22H,1-4H3/t13-,14-,19-,20-,21-,22-,25+,26+/m1/s1.
What are the key properties of [(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone?
[(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone has a molecular weight of 538.51 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone is sourced from PubChem (CID 132515916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).