2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C26H32N2O5 — CID 42847692

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1cc(OC)c(C2c3cccn3CCCN2Cc2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C26H32N2O5/c1-29-19-15-23(32-4)25(24(16-19)33-5)26-20-8-6-11-27(20)12-7-13-28(26)17-18-9-10-21(30-2)22(14-18)31-3/h6,8-11,14-16,26H,7,12-13,17H2,1-5H3
InChIKeyVKDATKUVRRHWOA-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.53
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 42847692) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID42847692
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1cc(OC)c(C2c3cccn3CCCN2Cc2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C26H32N2O5/c1-29-19-15-23(32-4)25(24(16-19)33-5)26-20-8-6-11-27(20)12-7-13-28(26)17-18-9-10-21(30-2)22(14-18)31-3/h6,8-11,14-16,26H,7,12-13,17H2,1-5H3
InChIKeyVKDATKUVRRHWOA-UHFFFAOYSA-N
XLogP4.53
TPSA54.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1R)-2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232405
(1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323229
(1S)-1-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232027
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
5-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol
CID 46036948
2-methoxy-5-[[1-(2,4,5-trifluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 42847667
2-methoxy-5-[[(1R)-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231386
(1S)-1-(3-methoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232311
1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46154428
(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231885

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 42847692) is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COc1cc(OC)c(C2c3cccn3CCCN2Cc2ccc(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is VKDATKUVRRHWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-29-19-15-23(32-4)25(24(16-19)33-5)26-20-8-6-11-27(20)12-7-13-28(26)17-18-9-10-21(30-2)22(14-18)31-3/h6,8-11,14-16,26H,7,12-13,17H2,1-5H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 452.55 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 42847692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).