ethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate

C30H35N3O3 — CID 92724199

IUPACethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccccc2C)CCCCC1
InChIInChI=1S/C30H35N3O3/c1-3-36-27(34)20-30(17-9-4-10-18-30)31-29(35)33-21-23-13-6-8-15-25(23)32-19-11-16-26(32)28(33)24-14-7-5-12-22(24)2/h5-8,11-16,19,28H,3-4,9-10,17-18,20-21H2,1-2H3,(H,31,35)/t28-/m0/s1
InChIKeyDJYPPTDGJFFQCK-NDEPHWFRSA-N
MW485.63 g/mol
LogP6.06
Rot. Bonds5

About ethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate

ethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate (PubChem CID 92724199) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is ethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate
PubChem CID92724199
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Nameethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccccc2C)CCCCC1
InChIInChI=1S/C30H35N3O3/c1-3-36-27(34)20-30(17-9-4-10-18-30)31-29(35)33-21-23-13-6-8-15-25(23)32-19-11-16-26(32)28(33)24-14-7-5-12-22(24)2/h5-8,11-16,19,28H,3-4,9-10,17-18,20-21H2,1-2H3,(H,31,35)/t28-/m0/s1
InChIKeyDJYPPTDGJFFQCK-NDEPHWFRSA-N
XLogP6.06
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate
CID 46337025
ethyl 2-[[(4R)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 92748709
(4S)-N-(3-ethoxypropyl)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748751
(4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748747
ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
CID 92747143
ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
CID 50790029
(4S)-N-(2,4-dimethylphenyl)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748733
N-(2,5-dimethoxyphenyl)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790012
ethyl 2-[[(4S)-4-(2-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 92748634
ethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
CID 94081052
4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336768
(4R)-4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate (CID 92724199) is ethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate is CCOC(=O)CC1(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccccc2C)CCCCC1.
What is the InChIKey of ethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate?
The InChIKey is DJYPPTDGJFFQCK-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-3-36-27(34)20-30(17-9-4-10-18-30)31-29(35)33-21-23-13-6-8-15-25(23)32-19-11-16-26(32)28(33)24-14-7-5-12-22(24)2/h5-8,11-16,19,28H,3-4,9-10,17-18,20-21H2,1-2H3,(H,31,35)/t28-/m0/s1.
What are the key properties of ethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate?
ethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate has a molecular weight of 485.63 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 92724199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).