(4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide

C23H22N2O5 — CID 10740095

IUPAC(4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide
SMILESCOc1ccc(N(C)C(=O)[C@H]2C[C@@]3(CO3)C3C(=O)N(c4ccccc4)C(=O)C32)cc1
InChIInChI=1S/C23H22N2O5/c1-24(14-8-10-16(29-2)11-9-14)20(26)17-12-23(13-30-23)19-18(17)21(27)25(22(19)28)15-6-4-3-5-7-15/h3-11,17-19H,12-13H2,1-2H3/t17-,18?,19?,23+/m0/s1
InChIKeyIDVQLIPDCBUFTJ-QIKFBPPQSA-N
MW406.44 g/mol
LogP2.25
Rot. Bonds4

About (4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide

(4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide (PubChem CID 10740095) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is (4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide.

Molecular Properties

Compound Name(4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide
PubChem CID10740095
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name(4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide
SMILESCOc1ccc(N(C)C(=O)[C@H]2C[C@@]3(CO3)C3C(=O)N(c4ccccc4)C(=O)C32)cc1
InChIInChI=1S/C23H22N2O5/c1-24(14-8-10-16(29-2)11-9-14)20(26)17-12-23(13-30-23)19-18(17)21(27)25(22(19)28)15-6-4-3-5-7-15/h3-11,17-19H,12-13H2,1-2H3/t17-,18?,19?,23+/m0/s1
InChIKeyIDVQLIPDCBUFTJ-QIKFBPPQSA-N
XLogP2.25
TPSA79.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile
CID 101249053
(15S,19S)-1-acetyl-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1380488
dimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate
CID 10643179
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
methyl (1R,3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 100911214
1,2-bis(4-methoxyphenyl)-N-methyl-6-oxo-N-phenylpiperidine-3-carboxamide
CID 43020518
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100
N-(4-methoxyphenyl)-N,1-dimethyl-4-oxoazetidine-2-carboxamide
CID 135169083
7,14-bis(4-methoxyphenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 5234641
(2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 99719412
(2R,6R,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 124766623
17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3097565

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide?
The IUPAC name of (4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide (CID 10740095) is (4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide.
What is the SMILES notation for (4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide?
The canonical SMILES for (4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide is COc1ccc(N(C)C(=O)[C@H]2C[C@@]3(CO3)C3C(=O)N(c4ccccc4)C(=O)C32)cc1.
What is the InChIKey of (4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide?
The InChIKey is IDVQLIPDCBUFTJ-QIKFBPPQSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-24(14-8-10-16(29-2)11-9-14)20(26)17-12-23(13-30-23)19-18(17)21(27)25(22(19)28)15-6-4-3-5-7-15/h3-11,17-19H,12-13H2,1-2H3/t17-,18?,19?,23+/m0/s1.
What are the key properties of (4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide?
(4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide is sourced from PubChem (CID 10740095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).