1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane

C26H37N3O5 — CID 144937113

IUPAC1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane
SMILESCC(C)Oc1cc2c(OCC34CC3CCN(C=O)C4)nccc2cc1C(N)=O.COC(C)(C)C
InChIInChI=1S/C21H25N3O4.C5H12O/c1-13(2)28-18-8-16-14(7-17(18)19(22)26)3-5-23-20(16)27-11-21-9-15(21)4-6-24(10-21)12-25;1-5(2,3)6-4/h3,5,7-8,12-13,15H,4,6,9-11H2,1-2H3,(H2,22,26);1-4H3
InChIKeyCJVRACBLVKBTCX-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.80
Rot. Bonds7

About 1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane

1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane (PubChem CID 144937113) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane
PubChem CID144937113
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Name1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane
SMILESCC(C)Oc1cc2c(OCC34CC3CCN(C=O)C4)nccc2cc1C(N)=O.COC(C)(C)C
InChIInChI=1S/C21H25N3O4.C5H12O/c1-13(2)28-18-8-16-14(7-17(18)19(22)26)3-5-23-20(16)27-11-21-9-15(21)4-6-24(10-21)12-25;1-5(2,3)6-4/h3,5,7-8,12-13,15H,4,6,9-11H2,1-2H3,(H2,22,26);1-4H3
InChIKeyCJVRACBLVKBTCX-UHFFFAOYSA-N
XLogP3.80
TPSA103.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane with MolForge

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Related Compounds

Zimlovisertib
CID 118414016
1-(((2S,3S,4S)-4-Fluoro-3-methyl-5-oxopyrrolidin-2-yl)methoxy)-7-methoxyisoquinoline-6-carboxamide
CID 118414536
(S)-7-methoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414336
(S)-7-ethoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414397
(S)-7-isopropoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414671
US10329302, Example 246
CID 118414094
US10329302, Example 337
CID 118414389
US10329302, Example 309
CID 118424424
US10329302, Example 312
CID 118413945
US10329302, Example 188
CID 118414114
US10329302, Example 264
CID 118414128
(R)-7-isopropoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414357

Frequently Asked Questions

What is the IUPAC name of 1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane?
The IUPAC name of 1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane (CID 144937113) is 1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane.
What is the SMILES notation for 1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane?
The canonical SMILES for 1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane is CC(C)Oc1cc2c(OCC34CC3CCN(C=O)C4)nccc2cc1C(N)=O.COC(C)(C)C.
What is the InChIKey of 1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane?
The InChIKey is CJVRACBLVKBTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4.C5H12O/c1-13(2)28-18-8-16-14(7-17(18)19(22)26)3-5-23-20(16)27-11-21-9-15(21)4-6-24(10-21)12-25;1-5(2,3)6-4/h3,5,7-8,12-13,15H,4,6,9-11H2,1-2H3,(H2,22,26);1-4H3.
What are the key properties of 1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane?
1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane has a molecular weight of 471.60 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-formyl-3-azabicyclo[4.1.0]heptan-1-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide;2-methoxy-2-methylpropane is sourced from PubChem (CID 144937113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).