3-[[1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N'-hydroxypyridine-2-carboximidamide

C25H24N4O3 — CID 174202646

IUPAC3-[[1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
SMILES[2H]C(C)(Nc1cccnc1C(N)=NO)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C25H24N4O3/c1-14-12-18(16(3)28-20-10-7-11-27-21(20)25(26)29-31)24-19(13-14)22(30)15(2)23(32-24)17-8-5-4-6-9-17/h4-13,16,28,31H,1-3H3,(H2,26,29)/i16D
InChIKeyGEZDPIWZQRNVQI-QNLPYAOMSA-N
MW429.50 g/mol
LogP4.74
Rot. Bonds5

About 3-[[1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N'-hydroxypyridine-2-carboximidamide

3-[[1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N'-hydroxypyridine-2-carboximidamide (PubChem CID 174202646) has the molecular formula C25H24N4O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-[[1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

Compound Name3-[[1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
PubChem CID174202646
Molecular FormulaC25H24N4O3
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC Name3-[[1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
SMILES[2H]C(C)(Nc1cccnc1C(N)=NO)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C25H24N4O3/c1-14-12-18(16(3)28-20-10-7-11-27-21(20)25(26)29-31)24-19(13-14)22(30)15(2)23(32-24)17-8-5-4-6-9-17/h4-13,16,28,31H,1-3H3,(H2,26,29)/i16D
InChIKeyGEZDPIWZQRNVQI-QNLPYAOMSA-N
XLogP4.74
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide
CID 171611121
[3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]pyridine-2-carbonyl]sulfamoylcarbamic acid
CID 170339320
N-cyclopentyl-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]pyridine-2-carboxamide
CID 169270069
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
CID 169269530
3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-(oxetan-3-yl)pyridine-2-carboxamide
CID 169269360
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764
3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide
CID 169268714
3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide
CID 169268816
N-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 170671122
8-[1-[[2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174203272
8-[(1R)-1-[[2-(2,6-difluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170867

Frequently Asked Questions

What is the IUPAC name of 3-[[1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N'-hydroxypyridine-2-carboximidamide?
The IUPAC name of 3-[[1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N'-hydroxypyridine-2-carboximidamide (CID 174202646) is 3-[[1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N'-hydroxypyridine-2-carboximidamide.
What is the SMILES notation for 3-[[1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N'-hydroxypyridine-2-carboximidamide?
The canonical SMILES for 3-[[1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N'-hydroxypyridine-2-carboximidamide is [2H]C(C)(Nc1cccnc1C(N)=NO)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12.
What is the InChIKey of 3-[[1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N'-hydroxypyridine-2-carboximidamide?
The InChIKey is GEZDPIWZQRNVQI-QNLPYAOMSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-14-12-18(16(3)28-20-10-7-11-27-21(20)25(26)29-31)24-19(13-14)22(30)15(2)23(32-24)17-8-5-4-6-9-17/h4-13,16,28,31H,1-3H3,(H2,26,29)/i16D.
What are the key properties of 3-[[1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N'-hydroxypyridine-2-carboximidamide?
3-[[1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 429.50 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 174202646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).