5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide

C26H26Cl2N4O3 — CID 161285967

IUPAC5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(CCCC#CCCNC(=O)c2cc(Cl)cn(C(C)c3ccc(Cl)cc3)c2=O)n1
InChIInChI=1S/C26H26Cl2N4O3/c1-18(19-9-11-20(27)12-10-19)32-17-21(28)16-22(26(32)34)25(33)30-14-7-5-3-4-6-8-23-29-15-13-24(31-23)35-2/h9-13,15-18H,4,6-8,14H2,1-2H3,(H,30,33)
InChIKeyDAHXZYLENVGGHJ-UHFFFAOYSA-N
MW513.43 g/mol
LogP4.71
Rot. Bonds9

About 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide

5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 161285967) has the molecular formula C26H26Cl2N4O3 and a molecular weight of 513.43 g/mol. Its IUPAC name is 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide
PubChem CID161285967
Molecular FormulaC26H26Cl2N4O3
Molecular Weight513.43 g/mol
Exact Mass512.14
IUPAC Name5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(CCCC#CCCNC(=O)c2cc(Cl)cn(C(C)c3ccc(Cl)cc3)c2=O)n1
InChIInChI=1S/C26H26Cl2N4O3/c1-18(19-9-11-20(27)12-10-19)32-17-21(28)16-22(26(32)34)25(33)30-14-7-5-3-4-6-8-23-29-15-13-24(31-23)35-2/h9-13,15-18H,4,6-8,14H2,1-2H3,(H,30,33)
InChIKeyDAHXZYLENVGGHJ-UHFFFAOYSA-N
XLogP4.71
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
CID 59362516
tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol
CID 158251380
methyl 6-[(1S)-1-(4-chlorophenyl)ethyl]-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 51897110
1-[(3-chlorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide
CID 59362459
1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one
CID 159743186
5-chloro-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62659575
4-methoxy-2-(2-methoxyethyl)pyrimidine
CID 174759765
N-butyl-1-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7621143
5-chloro-2-methoxy-N-[2-(2-oxopyrimidin-1-yl)ethyl]benzamide
CID 131703162
2,5-dichloro-N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 27830567
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104681937
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide (CID 161285967) is 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide is COc1ccnc(CCCC#CCCNC(=O)c2cc(Cl)cn(C(C)c3ccc(Cl)cc3)c2=O)n1.
What is the InChIKey of 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide?
The InChIKey is DAHXZYLENVGGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O3/c1-18(19-9-11-20(27)12-10-19)32-17-21(28)16-22(26(32)34)25(33)30-14-7-5-3-4-6-8-23-29-15-13-24(31-23)35-2/h9-13,15-18H,4,6-8,14H2,1-2H3,(H,30,33).
What are the key properties of 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide?
5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 513.43 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 161285967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).