bis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine

C56H51N7O6 — CID 159668461

IUPACbis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
SMILESCc1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.Cc1ccc2c(c1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.O=C=O.O=C=O
InChIInChI=1S/C36H32N4O.C18H19N3O.2CO2/c1-27-17-18-33-32(25-27)35(28-19-20-37-34(26-28)39-21-23-41-24-22-39)38-40(33)36(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31;1-13-2-3-15-12-20-18(16(15)10-13)14-4-5-19-17(11-14)21-6-8-22-9-7-21;2*2-1-3/h2-20,25-26H,21-24H2,1H3;2-5,10-11H,6-9,12H2,1H3;;
InChIKeyMTSFNXXHKHFGJI-UHFFFAOYSA-N
MW918.07 g/mol
LogP8.49
Rot. Bonds8

About bis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine

bis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine (PubChem CID 159668461) has the molecular formula C56H51N7O6 and a molecular weight of 918.07 g/mol. Its IUPAC name is bis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Namebis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
PubChem CID159668461
Molecular FormulaC56H51N7O6
Molecular Weight918.07 g/mol
Exact Mass917.39
IUPAC Namebis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
SMILESCc1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.Cc1ccc2c(c1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.O=C=O.O=C=O
InChIInChI=1S/C36H32N4O.C18H19N3O.2CO2/c1-27-17-18-33-32(25-27)35(28-19-20-37-34(26-28)39-21-23-41-24-22-39)38-40(33)36(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31;1-13-2-3-15-12-20-18(16(15)10-13)14-4-5-19-17(11-14)21-6-8-22-9-7-21;2*2-1-3/h2-20,25-26H,21-24H2,1H3;2-5,10-11H,6-9,12H2,1H3;;
InChIKeyMTSFNXXHKHFGJI-UHFFFAOYSA-N
XLogP8.49
TPSA149.18 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.07
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Pyrazolo pyrimidine, 5l
CID 44520816
4-[4-(5-pyridazin-3-yl-1H-indazol-3-yl)-2-pyridinyl]morpholine
CID 90400634
Pyrazolo pyrimidine, 5s
CID 44520823
4-[1-(1-Benzylpiperidin-4-yl)-6-(1-methylindol-7-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine
CID 45483330
US10975081, Example E4
CID 141517832
US10954240, Example 1
CID 118917375
US10954240, Example 19
CID 118917379
US10954240, Example 67
CID 118930237
4-[2-[1-(6-Ethyl-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine
CID 121406410
4-[5-[1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinolin-8-yl]-2-pyridinyl]morpholine
CID 155567611
4-[4-[5-(1,3-Dioxolan-2-ylmethyl)-6-fluoro-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
CID 90400718
4-[4-[6-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
CID 90400747

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
The IUPAC name of bis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine (CID 159668461) is bis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine.
What is the SMILES notation for bis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
The canonical SMILES for bis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine is Cc1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.Cc1ccc2c(c1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
The InChIKey is MTSFNXXHKHFGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O.C18H19N3O.2CO2/c1-27-17-18-33-32(25-27)35(28-19-20-37-34(26-28)39-21-23-41-24-22-39)38-40(33)36(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31;1-13-2-3-15-12-20-18(16(15)10-13)14-4-5-19-17(11-14)21-6-8-22-9-7-21;2*2-1-3/h2-20,25-26H,21-24H2,1H3;2-5,10-11H,6-9,12H2,1H3;;.
What are the key properties of bis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
bis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine has a molecular weight of 918.07 g/mol, XLogP of 8.49, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-methyl-1-tritylindazol-3-yl)-2-pyridinyl]morpholine is sourced from PubChem (CID 159668461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).