(2R,6'S)-6'-benzyl-4-methoxy-7-nitrospiro[1,3-dihydroindene-2,3'-piperazine]-2',5'-dione

C20H19N3O5 — CID 101483072

IUPAC(2R,6'S)-6'-benzyl-4-methoxy-7-nitrospiro[1,3-dihydroindene-2,3'-piperazine]-2',5'-dione
SMILESCOc1ccc([N+](=O)[O-])c2c1C[C@@]1(C2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C20H19N3O5/c1-28-17-8-7-16(23(26)27)13-10-20(11-14(13)17)19(25)21-15(18(24)22-20)9-12-5-3-2-4-6-12/h2-8,15H,9-11H2,1H3,(H,21,25)(H,22,24)/t15-,20+/m0/s1
InChIKeyOTDLDHRNVBNRPC-MGPUTAFESA-N
MW381.39 g/mol
LogP1.30
Rot. Bonds4

About (2R,6'S)-6'-benzyl-4-methoxy-7-nitrospiro[1,3-dihydroindene-2,3'-piperazine]-2',5'-dione

(2R,6'S)-6'-benzyl-4-methoxy-7-nitrospiro[1,3-dihydroindene-2,3'-piperazine]-2',5'-dione (PubChem CID 101483072) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is (2R,6'S)-6'-benzyl-4-methoxy-7-nitrospiro[1,3-dihydroindene-2,3'-piperazine]-2',5'-dione.

Molecular Properties

Compound Name(2R,6'S)-6'-benzyl-4-methoxy-7-nitrospiro[1,3-dihydroindene-2,3'-piperazine]-2',5'-dione
PubChem CID101483072
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name(2R,6'S)-6'-benzyl-4-methoxy-7-nitrospiro[1,3-dihydroindene-2,3'-piperazine]-2',5'-dione
SMILESCOc1ccc([N+](=O)[O-])c2c1C[C@@]1(C2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C20H19N3O5/c1-28-17-8-7-16(23(26)27)13-10-20(11-14(13)17)19(25)21-15(18(24)22-20)9-12-5-3-2-4-6-12/h2-8,15H,9-11H2,1H3,(H,21,25)(H,22,24)/t15-,20+/m0/s1
InChIKeyOTDLDHRNVBNRPC-MGPUTAFESA-N
XLogP1.30
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2R,6'S)-6'-benzyl-4-methoxy-7-nitrospiro[1,3-dihydroindene-2,3'-piperazine]-2',5'-dione?
The IUPAC name of (2R,6'S)-6'-benzyl-4-methoxy-7-nitrospiro[1,3-dihydroindene-2,3'-piperazine]-2',5'-dione (CID 101483072) is (2R,6'S)-6'-benzyl-4-methoxy-7-nitrospiro[1,3-dihydroindene-2,3'-piperazine]-2',5'-dione.
What is the SMILES notation for (2R,6'S)-6'-benzyl-4-methoxy-7-nitrospiro[1,3-dihydroindene-2,3'-piperazine]-2',5'-dione?
The canonical SMILES for (2R,6'S)-6'-benzyl-4-methoxy-7-nitrospiro[1,3-dihydroindene-2,3'-piperazine]-2',5'-dione is COc1ccc([N+](=O)[O-])c2c1C[C@@]1(C2)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (2R,6'S)-6'-benzyl-4-methoxy-7-nitrospiro[1,3-dihydroindene-2,3'-piperazine]-2',5'-dione?
The InChIKey is OTDLDHRNVBNRPC-MGPUTAFESA-N. The full InChI is InChI=1S/C20H19N3O5/c1-28-17-8-7-16(23(26)27)13-10-20(11-14(13)17)19(25)21-15(18(24)22-20)9-12-5-3-2-4-6-12/h2-8,15H,9-11H2,1H3,(H,21,25)(H,22,24)/t15-,20+/m0/s1.
What are the key properties of (2R,6'S)-6'-benzyl-4-methoxy-7-nitrospiro[1,3-dihydroindene-2,3'-piperazine]-2',5'-dione?
(2R,6'S)-6'-benzyl-4-methoxy-7-nitrospiro[1,3-dihydroindene-2,3'-piperazine]-2',5'-dione has a molecular weight of 381.39 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6'S)-6'-benzyl-4-methoxy-7-nitrospiro[1,3-dihydroindene-2,3'-piperazine]-2',5'-dione is sourced from PubChem (CID 101483072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).