3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride

C16H21ClN4O3 — CID 119485102

IUPAC3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
SMILESCl.NCC1CCN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)C1
InChIInChI=1S/C16H20N4O3.ClH/c17-9-11-5-7-19(10-11)14(21)6-8-20-16(23)13-4-2-1-3-12(13)15(22)18-20;/h1-4,11H,5-10,17H2,(H,18,22);1H
InChIKeyVOGAGXZMKSXIPE-UHFFFAOYSA-N
MW352.82 g/mol
LogP0.31
Rot. Bonds4

About 3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride

3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride (PubChem CID 119485102) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is 3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
PubChem CID119485102
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Name3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
SMILESCl.NCC1CCN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)C1
InChIInChI=1S/C16H20N4O3.ClH/c17-9-11-5-7-19(10-11)14(21)6-8-20-16(23)13-4-2-1-3-12(13)15(22)18-20;/h1-4,11H,5-10,17H2,(H,18,22);1H
InChIKeyVOGAGXZMKSXIPE-UHFFFAOYSA-N
XLogP0.31
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
CID 119578366
3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 56533995
(3aS,6aR)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683049
1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258313
1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256349
3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 41311004
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119487122
(2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115053
N-(cyclopentylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 39210877
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-phenylmethoxypropan-1-one;hydrochloride
CID 119484288
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(benzimidazol-1-yl)propan-1-one
CID 119484326

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride?
The IUPAC name of 3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride (CID 119485102) is 3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride.
What is the SMILES notation for 3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride?
The canonical SMILES for 3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride is Cl.NCC1CCN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)C1.
What is the InChIKey of 3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride?
The InChIKey is VOGAGXZMKSXIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3.ClH/c17-9-11-5-7-19(10-11)14(21)6-8-20-16(23)13-4-2-1-3-12(13)15(22)18-20;/h1-4,11H,5-10,17H2,(H,18,22);1H.
What are the key properties of 3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride?
3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride has a molecular weight of 352.82 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride is sourced from PubChem (CID 119485102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).