N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3-propylphthalazine-1-carboxamide

C22H23N3O3 — CID 41077705

IUPACN-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)NC[C@H]2COc3ccccc3C2)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O3/c1-2-11-25-22(27)18-9-5-4-8-17(18)20(24-25)21(26)23-13-15-12-16-7-3-6-10-19(16)28-14-15/h3-10,15H,2,11-14H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyHDPZIHZMIGAQFW-HNNXBMFYSA-N
MW377.44 g/mol
LogP2.79
Rot. Bonds5

About N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3-propylphthalazine-1-carboxamide

N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 41077705) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID41077705
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC NameN-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)NC[C@H]2COc3ccccc3C2)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O3/c1-2-11-25-22(27)18-9-5-4-8-17(18)20(24-25)21(26)23-13-15-12-16-7-3-6-10-19(16)28-14-15/h3-10,15H,2,11-14H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyHDPZIHZMIGAQFW-HNNXBMFYSA-N
XLogP2.79
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 29478544
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 35422359
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
CID 97129298
1-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylurea
CID 47117479
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-methylbenzamide
CID 51211932
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-propylpyrazole-3-sulfonamide
CID 72914852
N'-(cyclohex-3-ene-1-carbonyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 42888146
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 51266892
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide
CID 72920738
N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 17409229
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-ethyl-1H-pyrazole-3-carboxamide
CID 102556008

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3-propylphthalazine-1-carboxamide (CID 41077705) is N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)NC[C@H]2COc3ccccc3C2)c2ccccc2c1=O.
What is the InChIKey of N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is HDPZIHZMIGAQFW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-2-11-25-22(27)18-9-5-4-8-17(18)20(24-25)21(26)23-13-15-12-16-7-3-6-10-19(16)28-14-15/h3-10,15H,2,11-14H2,1H3,(H,23,26)/t15-/m0/s1.
What are the key properties of N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3-propylphthalazine-1-carboxamide?
N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 41077705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).