4-[(2S)-2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one

C18H25N5O2 — CID 97325202

IUPAC4-[(2S)-2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
SMILESCC(C)n1nc(C(=O)N2CCN(C)C[C@@H]2CN)c2ccccc2c1=O
InChIInChI=1S/C18H25N5O2/c1-12(2)23-17(24)15-7-5-4-6-14(15)16(20-23)18(25)22-9-8-21(3)11-13(22)10-19/h4-7,12-13H,8-11,19H2,1-3H3/t13-/m0/s1
InChIKeyMUHCBDDYZSRQOF-ZDUSSCGKSA-N
MW343.43 g/mol
LogP0.69
Rot. Bonds3

About 4-[(2S)-2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one

4-[(2S)-2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one (PubChem CID 97325202) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[(2S)-2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name4-[(2S)-2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
PubChem CID97325202
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name4-[(2S)-2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
SMILESCC(C)n1nc(C(=O)N2CCN(C)C[C@@H]2CN)c2ccccc2c1=O
InChIInChI=1S/C18H25N5O2/c1-12(2)23-17(24)15-7-5-4-6-14(15)16(20-23)18(25)22-9-8-21(3)11-13(22)10-19/h4-7,12-13H,8-11,19H2,1-3H3/t13-/m0/s1
InChIKeyMUHCBDDYZSRQOF-ZDUSSCGKSA-N
XLogP0.69
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride
CID 75469404
4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 51337923
4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 78769386
4-(3,5-dimethylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 119564265
4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78848532
4-(4-methoxypiperidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 56810545
2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one
CID 2551523
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345098
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534776
2-propan-2-yl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phthalazin-1-one
CID 51306307
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 80504854

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
The IUPAC name of 4-[(2S)-2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one (CID 97325202) is 4-[(2S)-2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 4-[(2S)-2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
The canonical SMILES for 4-[(2S)-2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one is CC(C)n1nc(C(=O)N2CCN(C)C[C@@H]2CN)c2ccccc2c1=O.
What is the InChIKey of 4-[(2S)-2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
The InChIKey is MUHCBDDYZSRQOF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12(2)23-17(24)15-7-5-4-6-14(15)16(20-23)18(25)22-9-8-21(3)11-13(22)10-19/h4-7,12-13H,8-11,19H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-[(2S)-2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
4-[(2S)-2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one has a molecular weight of 343.43 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 97325202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).