(3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione

C24H28N2O4 — CID 95855057

IUPAC(3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
SMILESCCN1C(=O)c2ccccc2C(=O)[C@@]2(C)CN(Cc3cccc(OC)c3OC)C[C@@H]12
InChIInChI=1S/C24H28N2O4/c1-5-26-20-14-25(13-16-9-8-12-19(29-3)21(16)30-4)15-24(20,2)22(27)17-10-6-7-11-18(17)23(26)28/h6-12,20H,5,13-15H2,1-4H3/t20-,24+/m1/s1
InChIKeyYFMDMAPKIIDXCC-YKSBVNFPSA-N
MW408.50 g/mol
LogP3.25
Rot. Bonds5

About (3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione

(3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione (PubChem CID 95855057) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione.

Molecular Properties

Compound Name(3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
PubChem CID95855057
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
SMILESCCN1C(=O)c2ccccc2C(=O)[C@@]2(C)CN(Cc3cccc(OC)c3OC)C[C@@H]12
InChIInChI=1S/C24H28N2O4/c1-5-26-20-14-25(13-16-9-8-12-19(29-3)21(16)30-4)15-24(20,2)22(27)17-10-6-7-11-18(17)23(26)28/h6-12,20H,5,13-15H2,1-4H3/t20-,24+/m1/s1
InChIKeyYFMDMAPKIIDXCC-YKSBVNFPSA-N
XLogP3.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione with MolForge

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Related Compounds

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2-benzoyl-N-[(2,3-dimethoxyphenyl)methyl]-2-azaspiro[4.5]decane-4-carboxamide
CID 53184573
10,11-Dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one
CID 10662667
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione
CID 51930180
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 51930939
[2-[(3S)-3-aminopyrrolidine-1-carbonyl]phenyl]-(3,4-diethoxyphenyl)methanone
CID 121578271
(3aR,10aS)-2-(3,3-dimethylbutanoyl)-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418559
(1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 132528011
4,5,14,15-Tetramethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaen-2-one
CID 134833789
(1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
CID 134844482
5,6,15,16-Tetramethoxy-1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12(17),13,15-hexaen-2-one
CID 134948297

Frequently Asked Questions

What is the IUPAC name of (3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
The IUPAC name of (3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione (CID 95855057) is (3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione.
What is the SMILES notation for (3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
The canonical SMILES for (3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione is CCN1C(=O)c2ccccc2C(=O)[C@@]2(C)CN(Cc3cccc(OC)c3OC)C[C@@H]12.
What is the InChIKey of (3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
The InChIKey is YFMDMAPKIIDXCC-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-5-26-20-14-25(13-16-9-8-12-19(29-3)21(16)30-4)15-24(20,2)22(27)17-10-6-7-11-18(17)23(26)28/h6-12,20H,5,13-15H2,1-4H3/t20-,24+/m1/s1.
What are the key properties of (3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
(3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione has a molecular weight of 408.50 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione is sourced from PubChem (CID 95855057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).