(3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one

C29H30N2O5 — CID 102344404

IUPAC(3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one
SMILESCOc1ccc(C2Nc3ccccc3C[C@@]23C[C@@H]2CO[C@@H](c4ccccc4)N2C3=O)c(OC)c1OC
InChIInChI=1S/C29H30N2O5/c1-33-23-14-13-21(24(34-2)25(23)35-3)26-29(15-19-11-7-8-12-22(19)30-26)16-20-17-36-27(31(20)28(29)32)18-9-5-4-6-10-18/h4-14,20,26-27,30H,15-17H2,1-3H3/t20-,26?,27+,29-/m1/s1
InChIKeyYTDACZSVADDYMK-RDMJJMJFSA-N
MW486.57 g/mol
LogP4.74
Rot. Bonds5

About (3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one

(3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one (PubChem CID 102344404) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one.

Molecular Properties

Compound Name(3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one
PubChem CID102344404
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name(3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one
SMILESCOc1ccc(C2Nc3ccccc3C[C@@]23C[C@@H]2CO[C@@H](c4ccccc4)N2C3=O)c(OC)c1OC
InChIInChI=1S/C29H30N2O5/c1-33-23-14-13-21(24(34-2)25(23)35-3)26-29(15-19-11-7-8-12-22(19)30-26)16-20-17-36-27(31(20)28(29)32)18-9-5-4-6-10-18/h4-14,20,26-27,30H,15-17H2,1-3H3/t20-,26?,27+,29-/m1/s1
InChIKeyYTDACZSVADDYMK-RDMJJMJFSA-N
XLogP4.74
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one?
The IUPAC name of (3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one (CID 102344404) is (3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one.
What is the SMILES notation for (3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one?
The canonical SMILES for (3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one is COc1ccc(C2Nc3ccccc3C[C@@]23C[C@@H]2CO[C@@H](c4ccccc4)N2C3=O)c(OC)c1OC.
What is the InChIKey of (3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one?
The InChIKey is YTDACZSVADDYMK-RDMJJMJFSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-33-23-14-13-21(24(34-2)25(23)35-3)26-29(15-19-11-7-8-12-22(19)30-26)16-20-17-36-27(31(20)28(29)32)18-9-5-4-6-10-18/h4-14,20,26-27,30H,15-17H2,1-3H3/t20-,26?,27+,29-/m1/s1.
What are the key properties of (3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one?
(3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one has a molecular weight of 486.57 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one is sourced from PubChem (CID 102344404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).