(1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C25H30N2O4 — CID 93323229

IUPAC(1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1cccc(CN2CCCn3cccc3[C@@H]2c2cc(OC)c(OC)cc2OC)c1
InChIInChI=1S/C25H30N2O4/c1-28-19-9-5-8-18(14-19)17-27-13-7-12-26-11-6-10-21(26)25(27)20-15-23(30-3)24(31-4)16-22(20)29-2/h5-6,8-11,14-16,25H,7,12-13,17H2,1-4H3/t25-/m0/s1
InChIKeyYNJIQXXEHYSCJE-VWLOTQADSA-N
MW422.53 g/mol
LogP4.52
Rot. Bonds7

About (1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93323229) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93323229
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1cccc(CN2CCCn3cccc3[C@@H]2c2cc(OC)c(OC)cc2OC)c1
InChIInChI=1S/C25H30N2O4/c1-28-19-9-5-8-18(14-19)17-27-13-7-12-26-11-6-10-21(26)25(27)20-15-23(30-3)24(31-4)16-22(20)29-2/h5-6,8-11,14-16,25H,7,12-13,17H2,1-4H3/t25-/m0/s1
InChIKeyYNJIQXXEHYSCJE-VWLOTQADSA-N
XLogP4.52
TPSA45.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232027
1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46154428
1-(furan-3-yl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845589
2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42847692
2-benzyl-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845602
(1R)-2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232405
(1S)-1-(3-methoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232311
(1S)-1-(3-methoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232304
(1R)-1-(3-methoxyphenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232286
1-(3,5-dimethoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032378
2-[(3,5-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845517
2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032374

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93323229) is (1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COc1cccc(CN2CCCn3cccc3[C@@H]2c2cc(OC)c(OC)cc2OC)c1.
What is the InChIKey of (1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is YNJIQXXEHYSCJE-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-28-19-9-5-8-18(14-19)17-27-13-7-12-26-11-6-10-21(26)25(27)20-15-23(30-3)24(31-4)16-22(20)29-2/h5-6,8-11,14-16,25H,7,12-13,17H2,1-4H3/t25-/m0/s1.
What are the key properties of (1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 422.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93323229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).