(2R)-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

C22H22N4O6 — CID 2368211

IUPAC(2R)-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1C(=O)N[C@]2(CCCc3ccccc32)C1=O
InChIInChI=1S/C22H22N4O6/c1-13(19(27)23-17-12-15(26(30)31)9-10-18(17)32-2)25-20(28)22(24-21(25)29)11-5-7-14-6-3-4-8-16(14)22/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3,(H,23,27)(H,24,29)/t13-,22+/m1/s1
InChIKeyUURCWUNJCOVCKQ-DMZKTXOQSA-N
MW438.44 g/mol
LogP2.71
Rot. Bonds5

About (2R)-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

(2R)-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 2368211) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is (2R)-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID2368211
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name(2R)-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1C(=O)N[C@]2(CCCc3ccccc32)C1=O
InChIInChI=1S/C22H22N4O6/c1-13(19(27)23-17-12-15(26(30)31)9-10-18(17)32-2)25-20(28)22(24-21(25)29)11-5-7-14-6-3-4-8-16(14)22/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3,(H,23,27)(H,24,29)/t13-,22+/m1/s1
InChIKeyUURCWUNJCOVCKQ-DMZKTXOQSA-N
XLogP2.71
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]propanamide
CID 7916507
2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 4542105
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 51167725
1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 167805562
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 42916724
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 108767409
(2S)-N-(2-methoxy-5-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 2654021
3'-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 4878980
(2S)-2-[4-[(2S)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221207
(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221210
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 2368211) is (2R)-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1C(=O)N[C@]2(CCCc3ccccc32)C1=O.
What is the InChIKey of (2R)-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is UURCWUNJCOVCKQ-DMZKTXOQSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-13(19(27)23-17-12-15(26(30)31)9-10-18(17)32-2)25-20(28)22(24-21(25)29)11-5-7-14-6-3-4-8-16(14)22/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3,(H,23,27)(H,24,29)/t13-,22+/m1/s1.
What are the key properties of (2R)-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
(2R)-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 438.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 2368211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).