N-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide

C22H24N6O4 — CID 176917094

IUPACN-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NC[C@@H]2CCC(/C=N/c3ccc(-n4nc(CO)ccc4=O)cn3)C2)on1
InChIInChI=1S/C22H24N6O4/c1-14-8-19(32-27-14)22(31)25-11-16-3-2-15(9-16)10-23-20-6-5-18(12-24-20)28-21(30)7-4-17(13-29)26-28/h4-8,10,12,15-16,29H,2-3,9,11,13H2,1H3,(H,25,31)/b23-10+/t15?,16-/m1/s1
InChIKeyKVKJUCUMYDHGKK-MJXJTNMGSA-N
MW436.47 g/mol
LogP1.96
Rot. Bonds7

About N-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide

N-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 176917094) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID176917094
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC NameN-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NC[C@@H]2CCC(/C=N/c3ccc(-n4nc(CO)ccc4=O)cn3)C2)on1
InChIInChI=1S/C22H24N6O4/c1-14-8-19(32-27-14)22(31)25-11-16-3-2-15(9-16)10-23-20-6-5-18(12-24-20)28-21(30)7-4-17(13-29)26-28/h4-8,10,12,15-16,29H,2-3,9,11,13H2,1H3,(H,25,31)/b23-10+/t15?,16-/m1/s1
InChIKeyKVKJUCUMYDHGKK-MJXJTNMGSA-N
XLogP1.96
TPSA135.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide with MolForge

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Related Compounds

N-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 176917104
N-[(3-hydroxycyclopentyl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 103280197
N-[(3-chlorocyclopentyl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 106127580
3-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxamide
CID 99827620
3-methyl-N-(piperidin-3-ylmethyl)-1,2-oxazole-5-carboxamide;hydrochloride
CID 119464222
3-ethyl-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]-1,2-oxazole-5-carboxamide
CID 45242027
3-methyl-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]-1,2-oxazole-5-carboxamide
CID 98134449
N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 114317011
N-[(3-hydroxycyclohexyl)methyl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 111460192
N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 129001930
3-methyl-N-[[2-[(E)-3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1,2-oxazole-5-carboxamide
CID 166329098
N-[[3-(hydroxymethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 63311080

Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide (CID 176917094) is N-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)NC[C@@H]2CCC(/C=N/c3ccc(-n4nc(CO)ccc4=O)cn3)C2)on1.
What is the InChIKey of N-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is KVKJUCUMYDHGKK-MJXJTNMGSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-14-8-19(32-27-14)22(31)25-11-16-3-2-15(9-16)10-23-20-6-5-18(12-24-20)28-21(30)7-4-17(13-29)26-28/h4-8,10,12,15-16,29H,2-3,9,11,13H2,1H3,(H,25,31)/b23-10+/t15?,16-/m1/s1.
What are the key properties of N-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide?
N-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 176917094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).