tert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H35N3O4 — CID 58965386

IUPACtert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCc1ccc(-c2ccc(C(=O)NCC(=O)NC3CN(C(=O)OC(C)(C)C)Cc4ccccc43)cc2)cc1
InChIInChI=1S/C31H35N3O4/c1-5-21-10-12-22(13-11-21)23-14-16-24(17-15-23)29(36)32-18-28(35)33-27-20-34(30(37)38-31(2,3)4)19-25-8-6-7-9-26(25)27/h6-17,27H,5,18-20H2,1-4H3,(H,32,36)(H,33,35)
InChIKeyAZTMCOHKAHMWOU-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.25
Rot. Bonds6

About tert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 58965386) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID58965386
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Nametert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCc1ccc(-c2ccc(C(=O)NCC(=O)NC3CN(C(=O)OC(C)(C)C)Cc4ccccc43)cc2)cc1
InChIInChI=1S/C31H35N3O4/c1-5-21-10-12-22(13-11-21)23-14-16-24(17-15-23)29(36)32-18-28(35)33-27-20-34(30(37)38-31(2,3)4)19-25-8-6-7-9-26(25)27/h6-17,27H,5,18-20H2,1-4H3,(H,32,36)(H,33,35)
InChIKeyAZTMCOHKAHMWOU-UHFFFAOYSA-N
XLogP5.25
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 58965386) is tert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCc1ccc(-c2ccc(C(=O)NCC(=O)NC3CN(C(=O)OC(C)(C)C)Cc4ccccc43)cc2)cc1.
What is the InChIKey of tert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AZTMCOHKAHMWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-5-21-10-12-22(13-11-21)23-14-16-24(17-15-23)29(36)32-18-28(35)33-27-20-34(30(37)38-31(2,3)4)19-25-8-6-7-9-26(25)27/h6-17,27H,5,18-20H2,1-4H3,(H,32,36)(H,33,35).
What are the key properties of tert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 58965386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).