2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one

C19H25N3O3 — CID 47060692

IUPAC2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CN(CC1CCCO1)CC1CCCO1
InChIInChI=1S/C19H25N3O3/c23-19-18-8-2-1-5-15(18)11-20-22(19)14-21(12-16-6-3-9-24-16)13-17-7-4-10-25-17/h1-2,5,8,11,16-17H,3-4,6-7,9-10,12-14H2
InChIKeyQDIGHPLIYHOECA-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.01
Rot. Bonds6

About 2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one

2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one (PubChem CID 47060692) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one
PubChem CID47060692
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CN(CC1CCCO1)CC1CCCO1
InChIInChI=1S/C19H25N3O3/c23-19-18-8-2-1-5-15(18)11-20-22(19)14-21(12-16-6-3-9-24-16)13-17-7-4-10-25-17/h1-2,5,8,11,16-17H,3-4,6-7,9-10,12-14H2
InChIKeyQDIGHPLIYHOECA-UHFFFAOYSA-N
XLogP2.01
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]phthalazin-1-one
CID 72859561
2-[2-(oxan-2-yloxy)ethyl]phthalazin-1-one
CID 19979310
5-[(1-oxophthalazin-2-yl)methyl]oxolane-2-carboxylic acid
CID 62299947
N-ethyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 51091584
2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one
CID 56810800
2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]phthalazin-1-one
CID 36503075
6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione
CID 714785
N-benzyl-2-(1-oxoisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 72851148
5-[2-(oxolan-2-yl)ethyl]-1-phenylpyrazolo[4,5-d]pyridazin-4-one
CID 122155184
N-methyl-N-(oxan-2-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 72938624
2-(quinolin-2-ylmethyl)phthalazin-1-one
CID 72909560
(2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile
CID 95049789

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one?
The IUPAC name of 2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one (CID 47060692) is 2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one is O=c1c2ccccc2cnn1CN(CC1CCCO1)CC1CCCO1.
What is the InChIKey of 2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one?
The InChIKey is QDIGHPLIYHOECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c23-19-18-8-2-1-5-15(18)11-20-22(19)14-21(12-16-6-3-9-24-16)13-17-7-4-10-25-17/h1-2,5,8,11,16-17H,3-4,6-7,9-10,12-14H2.
What are the key properties of 2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one?
2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one has a molecular weight of 343.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one is sourced from PubChem (CID 47060692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).