methyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate

C27H27N3O7 — CID 71546349

IUPACmethyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc2c3c(n(CCCNC(=O)OC(C)(C)C)c(=O)c2c1)-c1ccccc1C3=O
InChIInChI=1S/C27H27N3O7/c1-27(2,3)37-26(35)28-12-7-13-30-21-17-8-5-6-9-18(17)22(31)20(21)16-11-10-15(14-19(16)24(30)33)29-23(32)25(34)36-4/h5-6,8-11,14H,7,12-13H2,1-4H3,(H,28,35)(H,29,32)
InChIKeyUCQGOENNPRXALX-UHFFFAOYSA-N
MW505.53 g/mol
LogP3.24
Rot. Bonds5

About methyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate

methyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate (PubChem CID 71546349) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is methyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate
PubChem CID71546349
Molecular FormulaC27H27N3O7
Molecular Weight505.53 g/mol
Exact Mass505.18
IUPAC Namemethyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc2c3c(n(CCCNC(=O)OC(C)(C)C)c(=O)c2c1)-c1ccccc1C3=O
InChIInChI=1S/C27H27N3O7/c1-27(2,3)37-26(35)28-12-7-13-30-21-17-8-5-6-9-18(17)22(31)20(21)16-11-10-15(14-19(16)24(30)33)29-23(32)25(34)36-4/h5-6,8-11,14H,7,12-13H2,1-4H3,(H,28,35)(H,29,32)
InChIKeyUCQGOENNPRXALX-UHFFFAOYSA-N
XLogP3.24
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-(5,11-dioxoindeno[1,2-c][2,6]naphthyridin-6-yl)propyl]carbamate
CID 155070258
methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate
CID 71546518
methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate
CID 71600958
ethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate
CID 71546982
(2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide
CID 52947994
2-amino-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]acetamide
CID 52946484
tert-butyl N-[3-(2,7-dibromocarbazol-9-yl)propyl]carbamate
CID 90220378
tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
CID 141299270
methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate
CID 67282042
(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide
CID 52943138
tert-butyl N-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 11427584
tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate
CID 22175299

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate (CID 71546349) is methyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate is COC(=O)C(=O)Nc1ccc2c3c(n(CCCNC(=O)OC(C)(C)C)c(=O)c2c1)-c1ccccc1C3=O.
What is the InChIKey of methyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate?
The InChIKey is UCQGOENNPRXALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7/c1-27(2,3)37-26(35)28-12-7-13-30-21-17-8-5-6-9-18(17)22(31)20(21)16-11-10-15(14-19(16)24(30)33)29-23(32)25(34)36-4/h5-6,8-11,14H,7,12-13H2,1-4H3,(H,28,35)(H,29,32).
What are the key properties of methyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate?
methyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate has a molecular weight of 505.53 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-2-oxoacetate is sourced from PubChem (CID 71546349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).