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

C22H21N5O7 — CID 10983505

IUPAC(3R,7R)-3-ethyl-7-methyl-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](C)N(c3ccc([N+](=O)[O-])cc3)C(=O)N21
InChIInChI=1S/C22H21N5O7/c1-3-15-12-34-21-19(20(28)23-14-4-6-17(7-5-14)26(30)31)13(2)24(22(29)25(15)21)16-8-10-18(11-9-16)27(32)33/h4-11,13,15H,3,12H2,1-2H3,(H,23,28)/t13-,15-/m1/s1
InChIKeyTZLMCSRXYUNBFN-UKRRQHHQSA-N
MW467.44 g/mol
LogP3.79
Rot. Bonds6

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

(3R,7R)-3-ethyl-7-methyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide (PubChem CID 10983505) has the molecular formula C22H21N5O7 and a molecular weight of 467.44 g/mol. Its IUPAC name is (3R,7R)-3-ethyl-7-methyl-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-ethyl-7-methyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide
PubChem CID10983505
Molecular FormulaC22H21N5O7
Molecular Weight467.44 g/mol
Exact Mass467.14
IUPAC Name(3R,7R)-3-ethyl-7-methyl-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](C)N(c3ccc([N+](=O)[O-])cc3)C(=O)N21
InChIInChI=1S/C22H21N5O7/c1-3-15-12-34-21-19(20(28)23-14-4-6-17(7-5-14)26(30)31)13(2)24(22(29)25(15)21)16-8-10-18(11-9-16)27(32)33/h4-11,13,15H,3,12H2,1-2H3,(H,23,28)/t13-,15-/m1/s1
InChIKeyTZLMCSRXYUNBFN-UKRRQHHQSA-N
XLogP3.79
TPSA148.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 53.79
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-ethyl-7-methyl-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-ethyl-7-methyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide (CID 10983505) is (3R,7R)-3-ethyl-7-methyl-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-ethyl-7-methyl-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-ethyl-7-methyl-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](C)N(c3ccc([N+](=O)[O-])cc3)C(=O)N21.
What is the InChIKey of (3R,7R)-3-ethyl-7-methyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide?
The InChIKey is TZLMCSRXYUNBFN-UKRRQHHQSA-N. The full InChI is InChI=1S/C22H21N5O7/c1-3-15-12-34-21-19(20(28)23-14-4-6-17(7-5-14)26(30)31)13(2)24(22(29)25(15)21)16-8-10-18(11-9-16)27(32)33/h4-11,13,15H,3,12H2,1-2H3,(H,23,28)/t13-,15-/m1/s1.
What are the key properties of (3R,7R)-3-ethyl-7-methyl-N,6-bis(4-nitrophenyl)-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide?
(3R,7R)-3-ethyl-7-methyl-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 467.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-3-ethyl-7-methyl-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 10983505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).