(1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C30H25NO5 — CID 40872328

IUPAC(1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
SMILESCOc1ccc([C@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1OC
InChIInChI=1S/C30H25NO5/c1-17(32)27-26(19-12-14-23(35-2)24(16-19)36-3)30(28(33)20-9-5-6-10-21(20)29(30)34)25-15-13-18-8-4-7-11-22(18)31(25)27/h4-16,25-27H,1-3H3/t25-,26+,27+/m1/s1
InChIKeyAMNWFVMQWGBSIP-PVHODMMVSA-N
MW479.53 g/mol
LogP4.73
Rot. Bonds4

About (1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 40872328) has the molecular formula C30H25NO5 and a molecular weight of 479.53 g/mol. Its IUPAC name is (1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name(1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
PubChem CID40872328
Molecular FormulaC30H25NO5
Molecular Weight479.53 g/mol
Exact Mass479.17
IUPAC Name(1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
SMILESCOc1ccc([C@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1OC
InChIInChI=1S/C30H25NO5/c1-17(32)27-26(19-12-14-23(35-2)24(16-19)36-3)30(28(33)20-9-5-6-10-21(20)29(30)34)25-15-13-18-8-4-7-11-22(18)31(25)27/h4-16,25-27H,1-3H3/t25-,26+,27+/m1/s1
InChIKeyAMNWFVMQWGBSIP-PVHODMMVSA-N
XLogP4.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 3490311
[4-[(1R,2R)-2-(3,4-dimethoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate
CID 51052417
(1S,2R,3aS)-1-acetyl-2-(2,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 163033756
(1R,2R,3aS)-1-benzoyl-2-(4-hydroxy-3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 95370828
(1S,2R,3aR)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98380967
(1R,2S,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 100871405
(1S,2S,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 100871408
1-acetyl-7-chloro-2-(3,4,5-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 3994360
methyl 2-(4-methoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
CID 3832569
(1R,2R,3aR)-1-acetyl-7-chloro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 41010573
(1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 1422728
(1R,2R,3aS)-1-benzoyl-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 26917314

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
The IUPAC name of (1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 40872328) is (1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.
What is the SMILES notation for (1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
The canonical SMILES for (1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc([C@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1OC.
What is the InChIKey of (1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
The InChIKey is AMNWFVMQWGBSIP-PVHODMMVSA-N. The full InChI is InChI=1S/C30H25NO5/c1-17(32)27-26(19-12-14-23(35-2)24(16-19)36-3)30(28(33)20-9-5-6-10-21(20)29(30)34)25-15-13-18-8-4-7-11-22(18)31(25)27/h4-16,25-27H,1-3H3/t25-,26+,27+/m1/s1.
What are the key properties of (1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
(1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 479.53 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 40872328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).