[1-[[3-[(3-amino-4-methoxyindazol-1-yl)methyl]phenyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate

C22H26N4O4 — CID 66583145

IUPAC[1-[[3-[(3-amino-4-methoxyindazol-1-yl)methyl]phenyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCOc1cccc2c1c(N)nn2Cc1cccc(CNC(=O)C(C)(C)OC(C)=O)c1
InChIInChI=1S/C22H26N4O4/c1-14(27)30-22(2,3)21(28)24-12-15-7-5-8-16(11-15)13-26-17-9-6-10-18(29-4)19(17)20(23)25-26/h5-11H,12-13H2,1-4H3,(H2,23,25)(H,24,28)
InChIKeyDXYMRQLXIWOJTQ-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.63
Rot. Bonds7

About [1-[[3-[(3-amino-4-methoxyindazol-1-yl)methyl]phenyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate

[1-[[3-[(3-amino-4-methoxyindazol-1-yl)methyl]phenyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 66583145) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is [1-[[3-[(3-amino-4-methoxyindazol-1-yl)methyl]phenyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[[3-[(3-amino-4-methoxyindazol-1-yl)methyl]phenyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID66583145
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name[1-[[3-[(3-amino-4-methoxyindazol-1-yl)methyl]phenyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCOc1cccc2c1c(N)nn2Cc1cccc(CNC(=O)C(C)(C)OC(C)=O)c1
InChIInChI=1S/C22H26N4O4/c1-14(27)30-22(2,3)21(28)24-12-15-7-5-8-16(11-15)13-26-17-9-6-10-18(29-4)19(17)20(23)25-26/h5-11H,12-13H2,1-4H3,(H2,23,25)(H,24,28)
InChIKeyDXYMRQLXIWOJTQ-UHFFFAOYSA-N
XLogP2.63
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-[(3-amino-4-methoxyindazol-1-yl)methyl]phenyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[[3-[(3-amino-4-methoxyindazol-1-yl)methyl]phenyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate (CID 66583145) is [1-[[3-[(3-amino-4-methoxyindazol-1-yl)methyl]phenyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[[3-[(3-amino-4-methoxyindazol-1-yl)methyl]phenyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[[3-[(3-amino-4-methoxyindazol-1-yl)methyl]phenyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate is COc1cccc2c1c(N)nn2Cc1cccc(CNC(=O)C(C)(C)OC(C)=O)c1.
What is the InChIKey of [1-[[3-[(3-amino-4-methoxyindazol-1-yl)methyl]phenyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is DXYMRQLXIWOJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-14(27)30-22(2,3)21(28)24-12-15-7-5-8-16(11-15)13-26-17-9-6-10-18(29-4)19(17)20(23)25-26/h5-11H,12-13H2,1-4H3,(H2,23,25)(H,24,28).
What are the key properties of [1-[[3-[(3-amino-4-methoxyindazol-1-yl)methyl]phenyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[[3-[(3-amino-4-methoxyindazol-1-yl)methyl]phenyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 410.47 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[(3-amino-4-methoxyindazol-1-yl)methyl]phenyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 66583145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).