N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C20H28N4O2 — CID 9087740

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1nn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C20H28N4O2/c1-4-23-11-7-8-15(23)12-21-19(25)18-16-9-5-6-10-17(16)20(26)24(22-18)13-14(2)3/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyPXJUZMCPZVJLLF-HNNXBMFYSA-N
MW356.47 g/mol
LogP2.27
Rot. Bonds6

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 9087740) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID9087740
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1nn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C20H28N4O2/c1-4-23-11-7-8-15(23)12-21-19(25)18-16-9-5-6-10-17(16)20(26)24(22-18)13-14(2)3/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyPXJUZMCPZVJLLF-HNNXBMFYSA-N
XLogP2.27
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide
CID 4230036
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119458817
N-[(2R)-2-(ethylamino)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 120653191
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 92706705
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide
CID 71708054
N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 95329398
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 139004673
4-[3-(methylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 119492763
N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51222711
N-(2-amino-1-cyclohexylethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119591581
3-(2-methylpropyl)-4-oxo-N-(2-piperidin-3-ylethyl)phthalazine-1-carboxamide
CID 119558691
N-(3-amino-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
CID 119997836

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 9087740) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is CCN1CCC[C@H]1CNC(=O)c1nn(CC(C)C)c(=O)c2ccccc12.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is PXJUZMCPZVJLLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-4-23-11-7-8-15(23)12-21-19(25)18-16-9-5-6-10-17(16)20(26)24(22-18)13-14(2)3/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,21,25)/t15-/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9087740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).