8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne

C63H20Cl3N7O3 — CID 160996713

IUPAC8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.O=c1[nH]c(Cl)nc2c(Cl)nccc12.O=c1[nH]c(N2CCOCC2)nc2c(Cl)nccc12
InChIInChI=1S/C23H4.C22H2.C11H11ClN4O2.C7H3Cl2N3O/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;12-9-8-7(1-2-13-9)10(17)15-11(14-8)16-3-5-18-6-4-16;8-5-4-3(1-2-10-5)6(13)12-7(9)11-4/h1H,2H3;1-2H;1-2H,3-6H2,(H,14,15,17);1-2H,(H,11,12,13)
InChIKeyTVIONBYITWVYHZ-UHFFFAOYSA-N
MW1029.26 g/mol
LogP3.39
Rot. Bonds1

About 8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne

8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne (PubChem CID 160996713) has the molecular formula C63H20Cl3N7O3 and a molecular weight of 1029.26 g/mol. Its IUPAC name is 8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne.

Molecular Properties

Compound Name8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne
PubChem CID160996713
Molecular FormulaC63H20Cl3N7O3
Molecular Weight1029.26 g/mol
Exact Mass1027.07
IUPAC Name8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.O=c1[nH]c(Cl)nc2c(Cl)nccc12.O=c1[nH]c(N2CCOCC2)nc2c(Cl)nccc12
InChIInChI=1S/C23H4.C22H2.C11H11ClN4O2.C7H3Cl2N3O/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;12-9-8-7(1-2-13-9)10(17)15-11(14-8)16-3-5-18-6-4-16;8-5-4-3(1-2-10-5)6(13)12-7(9)11-4/h1H,2H3;1-2H;1-2H,3-6H2,(H,14,15,17);1-2H,(H,11,12,13)
InChIKeyTVIONBYITWVYHZ-UHFFFAOYSA-N
XLogP3.39
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms76
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001029.26
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne?
The IUPAC name of 8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne (CID 160996713) is 8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne.
What is the SMILES notation for 8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne?
The canonical SMILES for 8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.O=c1[nH]c(Cl)nc2c(Cl)nccc12.O=c1[nH]c(N2CCOCC2)nc2c(Cl)nccc12.
What is the InChIKey of 8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne?
The InChIKey is TVIONBYITWVYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H4.C22H2.C11H11ClN4O2.C7H3Cl2N3O/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;12-9-8-7(1-2-13-9)10(17)15-11(14-8)16-3-5-18-6-4-16;8-5-4-3(1-2-10-5)6(13)12-7(9)11-4/h1H,2H3;1-2H;1-2H,3-6H2,(H,14,15,17);1-2H,(H,11,12,13).
What are the key properties of 8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne?
8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne has a molecular weight of 1029.26 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-4-one;2,8-dichloro-3H-pyrido[3,4-d]pyrimidin-4-one;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne is sourced from PubChem (CID 160996713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).