butyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate

C23H31N3O5 — CID 126573738

IUPACbutyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(Oc2nccc3cc(C(N)=O)c(OC(C)C)cc23)C1
InChIInChI=1S/C23H31N3O5/c1-4-5-11-29-23(28)26-10-6-7-17(14-26)31-22-18-13-20(30-15(2)3)19(21(24)27)12-16(18)8-9-25-22/h8-9,12-13,15,17H,4-7,10-11,14H2,1-3H3,(H2,24,27)
InChIKeyZHUDWBLAMUWSTR-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.90
Rot. Bonds8

About butyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate

butyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate (PubChem CID 126573738) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is butyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate
PubChem CID126573738
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Namebutyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(Oc2nccc3cc(C(N)=O)c(OC(C)C)cc23)C1
InChIInChI=1S/C23H31N3O5/c1-4-5-11-29-23(28)26-10-6-7-17(14-26)31-22-18-13-20(30-15(2)3)19(21(24)27)12-16(18)8-9-25-22/h8-9,12-13,15,17H,4-7,10-11,14H2,1-3H3,(H2,24,27)
InChIKeyZHUDWBLAMUWSTR-UHFFFAOYSA-N
XLogP3.90
TPSA103.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.90
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

1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 125495422
1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 166972445
1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 139298140
1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134214180
1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 139460860
1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 166972371
1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 118414363
1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane
CID 144937113
4-[(3R)-1-(1H-imidazole-5-carbonyl)piperidin-3-yl]oxy-6-propan-2-yloxyquinoline-7-carboxamide
CID 126573701
tert-butyl 3-isoquinolin-1-yloxypiperidine-1-carboxylate
CID 118114502
1-[[(2R)-2-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 118414316
1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 118414670

Frequently Asked Questions

What is the IUPAC name of butyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate?
The IUPAC name of butyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate (CID 126573738) is butyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate.
What is the SMILES notation for butyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate?
The canonical SMILES for butyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate is CCCCOC(=O)N1CCCC(Oc2nccc3cc(C(N)=O)c(OC(C)C)cc23)C1.
What is the InChIKey of butyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate?
The InChIKey is ZHUDWBLAMUWSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-4-5-11-29-23(28)26-10-6-7-17(14-26)31-22-18-13-20(30-15(2)3)19(21(24)27)12-16(18)8-9-25-22/h8-9,12-13,15,17H,4-7,10-11,14H2,1-3H3,(H2,24,27).
What are the key properties of butyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate?
butyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate is sourced from PubChem (CID 126573738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).