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

C26H32N2O3 — CID 93232464

IUPAC(1R)-2-[(2,4-dimethylphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc([C@@H]2c3cccn3CCCN2Cc2ccc(C)cc2C)c(OC)c1OC
InChIInChI=1S/C26H32N2O3/c1-18-9-10-20(19(2)16-18)17-28-15-7-14-27-13-6-8-22(27)24(28)21-11-12-23(29-3)26(31-5)25(21)30-4/h6,8-13,16,24H,7,14-15,17H2,1-5H3/t24-/m1/s1
InChIKeyNTWMLMHPCYGEOK-XMMPIXPASA-N
MW420.55 g/mol
LogP5.13
Rot. Bonds6

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

(1R)-2-[(2,4-dimethylphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93232464) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (1R)-2-[(2,4-dimethylphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1R)-2-[(2,4-dimethylphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93232464
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(1R)-2-[(2,4-dimethylphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc([C@@H]2c3cccn3CCCN2Cc2ccc(C)cc2C)c(OC)c1OC
InChIInChI=1S/C26H32N2O3/c1-18-9-10-20(19(2)16-18)17-28-15-7-14-27-13-6-8-22(27)24(28)21-11-12-23(29-3)26(31-5)25(21)30-4/h6,8-13,16,24H,7,14-15,17H2,1-5H3/t24-/m1/s1
InChIKeyNTWMLMHPCYGEOK-XMMPIXPASA-N
XLogP5.13
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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)-1-(3,4-dimethylphenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323816
1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032830
2-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032778
2-[(3-nitrophenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845650
(1S)-1-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232027
2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42847554
(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231885
2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
CID 46036949
2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol
CID 93232481
(1R)-2-[(2,3-dimethoxyphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231463
(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231955

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(2,4-dimethylphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1R)-2-[(2,4-dimethylphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93232464) is (1R)-2-[(2,4-dimethylphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1R)-2-[(2,4-dimethylphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1R)-2-[(2,4-dimethylphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COc1ccc([C@@H]2c3cccn3CCCN2Cc2ccc(C)cc2C)c(OC)c1OC.
What is the InChIKey of (1R)-2-[(2,4-dimethylphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is NTWMLMHPCYGEOK-XMMPIXPASA-N. The full InChI is InChI=1S/C26H32N2O3/c1-18-9-10-20(19(2)16-18)17-28-15-7-14-27-13-6-8-22(27)24(28)21-11-12-23(29-3)26(31-5)25(21)30-4/h6,8-13,16,24H,7,14-15,17H2,1-5H3/t24-/m1/s1.
What are the key properties of (1R)-2-[(2,4-dimethylphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1R)-2-[(2,4-dimethylphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 420.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(2,4-dimethylphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93232464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).