(Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one

C28H33Cl2N5O3 — CID 177003884

IUPAC(Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one
SMILESC/C=C\C.[H]/N=C/c1c(NCc2ccccc2Cl)ccn(-c2cc(NC(CO)C3CCOC3)ncc2Cl)c1=O
InChIInChI=1S/C24H25Cl2N5O3.C4H8/c25-18-4-2-1-3-15(18)11-28-20-5-7-31(24(33)17(20)10-27)22-9-23(29-12-19(22)26)30-21(13-32)16-6-8-34-14-16;1-3-4-2/h1-5,7,9-10,12,16,21,27-28,32H,6,8,11,13-14H2,(H,29,30);3-4H,1-2H3/b27-10+;4-3-
InChIKeySOCXZHGJVCFJOL-CWYIQRAXSA-N
MW558.51 g/mol
LogP5.54
Rot. Bonds9

About (Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one

(Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one (PubChem CID 177003884) has the molecular formula C28H33Cl2N5O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is (Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one.

Molecular Properties

Compound Name(Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one
PubChem CID177003884
Molecular FormulaC28H33Cl2N5O3
Molecular Weight558.51 g/mol
Exact Mass557.20
IUPAC Name(Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one
SMILESC/C=C\C.[H]/N=C/c1c(NCc2ccccc2Cl)ccn(-c2cc(NC(CO)C3CCOC3)ncc2Cl)c1=O
InChIInChI=1S/C24H25Cl2N5O3.C4H8/c25-18-4-2-1-3-15(18)11-28-20-5-7-31(24(33)17(20)10-27)22-9-23(29-12-19(22)26)30-21(13-32)16-6-8-34-14-16;1-3-4-2/h1-5,7,9-10,12,16,21,27-28,32H,6,8,11,13-14H2,(H,29,30);3-4H,1-2H3/b27-10+;4-3-
InChIKeySOCXZHGJVCFJOL-CWYIQRAXSA-N
XLogP5.54
TPSA112.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol
CID 177003948
5-[5-chloro-2-[[(1R)-2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-1-[(2-fluorophenyl)methyl]pyrazolo[4,5-c]pyridin-4-one
CID 177004135
5-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-1-[(2-chlorophenyl)methyl]-6-methylpyrazolo[4,5-c]pyridin-4-one
CID 177004347
3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one
CID 177004215
(2S)-2-[[5-chloro-4-[1-[(2-fluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]-2-cyclopropylacetic acid
CID 177004084
4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide
CID 11951250
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
N-[5-[(2-chlorophenyl)methylamino]-2-pyridinyl]cyclopropanecarboxamide
CID 113027169
2-(3-chloro-2-fluorophenyl)-N-methyl-1-(oxolan-3-yl)ethanamine
CID 82806276
4-[(2-chlorophenyl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 81233545
2-(2,6-dichlorophenyl)sulfonyl-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 104754077
5-chloro-N-[(2-chlorophenyl)methyl]-6-[(3R)-oxolan-3-yl]oxypyridine-3-carboxamide
CID 124891774

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one?
The IUPAC name of (Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one (CID 177003884) is (Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one.
What is the SMILES notation for (Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one?
The canonical SMILES for (Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one is C/C=C\C.[H]/N=C/c1c(NCc2ccccc2Cl)ccn(-c2cc(NC(CO)C3CCOC3)ncc2Cl)c1=O.
What is the InChIKey of (Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one?
The InChIKey is SOCXZHGJVCFJOL-CWYIQRAXSA-N. The full InChI is InChI=1S/C24H25Cl2N5O3.C4H8/c25-18-4-2-1-3-15(18)11-28-20-5-7-31(24(33)17(20)10-27)22-9-23(29-12-19(22)26)30-21(13-32)16-6-8-34-14-16;1-3-4-2/h1-5,7,9-10,12,16,21,27-28,32H,6,8,11,13-14H2,(H,29,30);3-4H,1-2H3/b27-10+;4-3-.
What are the key properties of (Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one?
(Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one has a molecular weight of 558.51 g/mol, XLogP of 5.54, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one is sourced from PubChem (CID 177003884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).