methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate

C19H24N2O5 — CID 67282042

IUPACmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2ccn(CCCNC(=O)OC(C)(C)C)c(=O)c2c1
InChIInChI=1S/C19H24N2O5/c1-19(2,3)26-18(24)20-9-5-10-21-11-8-13-6-7-14(17(23)25-4)12-15(13)16(21)22/h6-8,11-12H,5,9-10H2,1-4H3,(H,20,24)
InChIKeyFNXUMZYKFDFYKH-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.70
Rot. Bonds5

About methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate

methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate (PubChem CID 67282042) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate
PubChem CID67282042
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namemethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2ccn(CCCNC(=O)OC(C)(C)C)c(=O)c2c1
InChIInChI=1S/C19H24N2O5/c1-19(2,3)26-18(24)20-9-5-10-21-11-8-13-6-7-14(17(23)25-4)12-15(13)16(21)22/h6-8,11-12H,5,9-10H2,1-4H3,(H,20,24)
InChIKeyFNXUMZYKFDFYKH-UHFFFAOYSA-N
XLogP2.70
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate
CID 123998669
tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate
CID 71534013
methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate
CID 135308475
methyl 5-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-3-carboxylate
CID 70118140
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid
CID 70163739
tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889
methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate
CID 166454564
methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxo-3H-pyrrolo[3,4-b]indolizine-6-carboxylate
CID 102143209
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582429
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582517
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate?
The IUPAC name of methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate (CID 67282042) is methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate?
The canonical SMILES for methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate is COC(=O)c1ccc2ccn(CCCNC(=O)OC(C)(C)C)c(=O)c2c1.
What is the InChIKey of methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate?
The InChIKey is FNXUMZYKFDFYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-19(2,3)26-18(24)20-9-5-10-21-11-8-13-6-7-14(17(23)25-4)12-15(13)16(21)22/h6-8,11-12H,5,9-10H2,1-4H3,(H,20,24).
What are the key properties of methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate?
methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate is sourced from PubChem (CID 67282042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).