(E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one

C21H23ClN2O4 — CID 139380848

IUPAC(E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one
SMILESCOc1ccc(Cc2cc(C(=O)/C=C/C3COCC[C@@H]3O)nc(C)c2Cl)cn1
InChIInChI=1S/C21H23ClN2O4/c1-13-21(22)16(9-14-3-6-20(27-2)23-11-14)10-17(24-13)19(26)5-4-15-12-28-8-7-18(15)25/h3-6,10-11,15,18,25H,7-9,12H2,1-2H3/b5-4+/t15?,18-/m0/s1
InChIKeyYDFSRHJLAYUHJV-CZSMRKKHSA-N
MW402.88 g/mol
LogP3.17
Rot. Bonds6

About (E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one

(E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one (PubChem CID 139380848) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is (E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one
PubChem CID139380848
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name(E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one
SMILESCOc1ccc(Cc2cc(C(=O)/C=C/C3COCC[C@@H]3O)nc(C)c2Cl)cn1
InChIInChI=1S/C21H23ClN2O4/c1-13-21(22)16(9-14-3-6-20(27-2)23-11-14)10-17(24-13)19(26)5-4-15-12-28-8-7-18(15)25/h3-6,10-11,15,18,25H,7-9,12H2,1-2H3/b5-4+/t15?,18-/m0/s1
InChIKeyYDFSRHJLAYUHJV-CZSMRKKHSA-N
XLogP3.17
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-6-methyl-4-[(6-methyl-3-pyridinyl)methyl]pyridine-2-carboxamide
CID 129017569
5,8-difluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]quinoline-2-carboxamide
CID 53307815
3-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474173
2-chloro-5-[(6-methoxy-3-pyridinyl)methyl]pyridine
CID 139512366
5-chloro-4-[[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 129017531
8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide
CID 53307455
(6-methoxy-3-pyridinyl)-(oxolan-3-yl)methanone
CID 130594889
N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-(oxan-4-yl)pyrazole-3-carboxamide
CID 166245926
lithium;(3R,4S)-4-aminooxan-3-ol;4-bromo-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylic acid;5-(chloromethyl)-2-methoxypyridine;ethyl 4-bromo-5,6,7,8-tetrahydroquinoline-2-carboxylate;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide;N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide;methane;hydroxide
CID 159917534
1-(6-methoxy-3-pyridinyl)propan-2-one
CID 19760371
N-[(6-methoxy-3-pyridinyl)methyl]-4-(methylamino)oxolane-3-carboxamide
CID 66267416
2-[(6-methoxy-3-pyridinyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63097814

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one (CID 139380848) is (E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one is COc1ccc(Cc2cc(C(=O)/C=C/C3COCC[C@@H]3O)nc(C)c2Cl)cn1.
What is the InChIKey of (E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one?
The InChIKey is YDFSRHJLAYUHJV-CZSMRKKHSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-13-21(22)16(9-14-3-6-20(27-2)23-11-14)10-17(24-13)19(26)5-4-15-12-28-8-7-18(15)25/h3-6,10-11,15,18,25H,7-9,12H2,1-2H3/b5-4+/t15?,18-/m0/s1.
What are the key properties of (E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one?
(E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one has a molecular weight of 402.88 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-chloro-4-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-2-pyridinyl]-3-[(4S)-4-hydroxyoxan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 139380848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).