(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-(hydroxymethyl)-1-oxophthalazin-6-yl]azetidine-2-carboxamide

C25H29N5O3 — CID 155590735

IUPAC(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-(hydroxymethyl)-1-oxophthalazin-6-yl]azetidine-2-carboxamide
SMILESO=C([C@H]1CCN1)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)n(CO)ncc2c1
InChIInChI=1S/C25H29N5O3/c31-16-30-24(32)22-9-8-21(12-19(22)14-28-30)29(25(33)23-10-11-26-23)15-20-7-6-18(13-27-20)17-4-2-1-3-5-17/h6-9,12-14,17,23,26,31H,1-5,10-11,15-16H2/t23-/m1/s1
InChIKeyTYEUHLKUWLAAGY-HSZRJFAPSA-N
MW447.54 g/mol
LogP2.68
Rot. Bonds6

About (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-(hydroxymethyl)-1-oxophthalazin-6-yl]azetidine-2-carboxamide

(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-(hydroxymethyl)-1-oxophthalazin-6-yl]azetidine-2-carboxamide (PubChem CID 155590735) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-(hydroxymethyl)-1-oxophthalazin-6-yl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-(hydroxymethyl)-1-oxophthalazin-6-yl]azetidine-2-carboxamide
PubChem CID155590735
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-(hydroxymethyl)-1-oxophthalazin-6-yl]azetidine-2-carboxamide
SMILESO=C([C@H]1CCN1)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)n(CO)ncc2c1
InChIInChI=1S/C25H29N5O3/c31-16-30-24(32)22-9-8-21(12-19(22)14-28-30)29(25(33)23-10-11-26-23)15-20-7-6-18(13-27-20)17-4-2-1-3-5-17/h6-9,12-14,17,23,26,31H,1-5,10-11,15-16H2/t23-/m1/s1
InChIKeyTYEUHLKUWLAAGY-HSZRJFAPSA-N
XLogP2.68
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 165152845
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride
CID 163360074
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 142404592
(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide
CID 155590900
6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-(2-trimethylsilylethoxymethyl)phthalazin-1-one
CID 153301461
N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 165152971
(2R)-N-[(6-cyclohexyl-2-pyridinyl)methyl]-N-[1-oxo-2-(2-trimethylsilylethoxymethyl)phthalazin-6-yl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 165152953
2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine
CID 155590898
6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one
CID 165152901
N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 165152944
N-[(4-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 165152842
4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid
CID 135241643

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-(hydroxymethyl)-1-oxophthalazin-6-yl]azetidine-2-carboxamide?
The IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-(hydroxymethyl)-1-oxophthalazin-6-yl]azetidine-2-carboxamide (CID 155590735) is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-(hydroxymethyl)-1-oxophthalazin-6-yl]azetidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-(hydroxymethyl)-1-oxophthalazin-6-yl]azetidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-(hydroxymethyl)-1-oxophthalazin-6-yl]azetidine-2-carboxamide is O=C([C@H]1CCN1)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)n(CO)ncc2c1.
What is the InChIKey of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-(hydroxymethyl)-1-oxophthalazin-6-yl]azetidine-2-carboxamide?
The InChIKey is TYEUHLKUWLAAGY-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N5O3/c31-16-30-24(32)22-9-8-21(12-19(22)14-28-30)29(25(33)23-10-11-26-23)15-20-7-6-18(13-27-20)17-4-2-1-3-5-17/h6-9,12-14,17,23,26,31H,1-5,10-11,15-16H2/t23-/m1/s1.
What are the key properties of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-(hydroxymethyl)-1-oxophthalazin-6-yl]azetidine-2-carboxamide?
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-(hydroxymethyl)-1-oxophthalazin-6-yl]azetidine-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-(hydroxymethyl)-1-oxophthalazin-6-yl]azetidine-2-carboxamide is sourced from PubChem (CID 155590735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).