[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate

C27H28N4O4 — CID 55541418

IUPAC[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)OC(C)C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C27H28N4O4/c1-16-19(17(2)31-26(28-16)21-9-4-6-10-23(21)30-31)12-13-25(32)35-18(3)27(33)29-22-14-15-34-24-11-7-5-8-20(22)24/h4-11,18,22H,12-15H2,1-3H3,(H,29,33)
InChIKeyMCAAYZMHUGBKAM-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.00
Rot. Bonds6

About [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate

[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate (PubChem CID 55541418) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
PubChem CID55541418
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)OC(C)C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C27H28N4O4/c1-16-19(17(2)31-26(28-16)21-9-4-6-10-23(21)30-31)12-13-25(32)35-18(3)27(33)29-22-14-15-34-24-11-7-5-8-20(22)24/h4-11,18,22H,12-15H2,1-3H3,(H,29,33)
InChIKeyMCAAYZMHUGBKAM-UHFFFAOYSA-N
XLogP4.00
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate (CID 55541418) is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate.
What is the SMILES notation for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The canonical SMILES for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate is Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)OC(C)C(=O)NC1CCOc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The InChIKey is MCAAYZMHUGBKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-16-19(17(2)31-26(28-16)21-9-4-6-10-23(21)30-31)12-13-25(32)35-18(3)27(33)29-22-14-15-34-24-11-7-5-8-20(22)24/h4-11,18,22H,12-15H2,1-3H3,(H,29,33).
What are the key properties of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate has a molecular weight of 472.55 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate is sourced from PubChem (CID 55541418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).