(3R,7R)-3,7-diethyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide

C23H23N5O7 — CID 134921924

IUPAC(3R,7R)-3,7-diethyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide
SMILESCC[C@@H]1COC2=C(C(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H](CC)N(c3ccc([N+](=O)[O-])cc3)C(=O)N21
InChIInChI=1S/C23H23N5O7/c1-3-15-13-35-22-20(21(29)24-14-5-7-17(8-6-14)27(31)32)19(4-2)25(23(30)26(15)22)16-9-11-18(12-10-16)28(33)34/h5-12,15,19H,3-4,13H2,1-2H3,(H,24,29)/t15-,19-/m1/s1
InChIKeyDHQKSSQFEPXIQV-DNVCBOLYSA-N
MW481.47 g/mol
LogP4.18
Rot. Bonds7

About (3R,7R)-3,7-diethyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide

(3R,7R)-3,7-diethyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide (PubChem CID 134921924) has the molecular formula C23H23N5O7 and a molecular weight of 481.47 g/mol. Its IUPAC name is (3R,7R)-3,7-diethyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name(3R,7R)-3,7-diethyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide
PubChem CID134921924
Molecular FormulaC23H23N5O7
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name(3R,7R)-3,7-diethyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide
SMILESCC[C@@H]1COC2=C(C(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H](CC)N(c3ccc([N+](=O)[O-])cc3)C(=O)N21
InChIInChI=1S/C23H23N5O7/c1-3-15-13-35-22-20(21(29)24-14-5-7-17(8-6-14)27(31)32)19(4-2)25(23(30)26(15)22)16-9-11-18(12-10-16)28(33)34/h5-12,15,19H,3-4,13H2,1-2H3,(H,24,29)/t15-,19-/m1/s1
InChIKeyDHQKSSQFEPXIQV-DNVCBOLYSA-N
XLogP4.18
TPSA148.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R,7R)-3,7-diethyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide?
The IUPAC name of (3R,7R)-3,7-diethyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide (CID 134921924) is (3R,7R)-3,7-diethyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide.
What is the SMILES notation for (3R,7R)-3,7-diethyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide?
The canonical SMILES for (3R,7R)-3,7-diethyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide is CC[C@@H]1COC2=C(C(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H](CC)N(c3ccc([N+](=O)[O-])cc3)C(=O)N21.
What is the InChIKey of (3R,7R)-3,7-diethyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide?
The InChIKey is DHQKSSQFEPXIQV-DNVCBOLYSA-N. The full InChI is InChI=1S/C23H23N5O7/c1-3-15-13-35-22-20(21(29)24-14-5-7-17(8-6-14)27(31)32)19(4-2)25(23(30)26(15)22)16-9-11-18(12-10-16)28(33)34/h5-12,15,19H,3-4,13H2,1-2H3,(H,24,29)/t15-,19-/m1/s1.
What are the key properties of (3R,7R)-3,7-diethyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide?
(3R,7R)-3,7-diethyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide has a molecular weight of 481.47 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-3,7-diethyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 134921924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).