N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;2-methylbenzaldehyde;5-methyl-7-[6-[2-[2-[2-(6,6,6-trifluoro-5-methoxyhexoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole

C45H54F3N5O9 — CID 142365419

IUPACN-(2,6-dioxopiperidin-3-yl)-N-methylformamide;2-methylbenzaldehyde;5-methyl-7-[6-[2-[2-[2-(6,6,6-trifluoro-5-methoxyhexoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole
SMILESCN(C=O)C1CCC(=O)NC1=O.COC(CCCCOCCOCCOCCOc1ccc(-c2ccc3c4cnccc4n(C)c3c2)cn1)C(F)(F)F.Cc1ccccc1C=O
InChIInChI=1S/C30H36F3N3O5.C8H8O.C7H10N2O3/c1-36-26-10-11-34-21-25(26)24-8-6-22(19-27(24)36)23-7-9-29(35-20-23)41-18-17-40-16-15-39-14-13-38-12-4-3-5-28(37-2)30(31,32)33;1-7-4-2-3-5-8(7)6-9;1-9(4-10)5-2-3-6(11)8-7(5)12/h6-11,19-21,28H,3-5,12-18H2,1-2H3;2-6H,1H3;4-5H,2-3H2,1H3,(H,8,11,12)
InChIKeyUIYQSPQLFVXQBV-UHFFFAOYSA-N
MW865.95 g/mol
LogP6.65
Rot. Bonds20

About N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;2-methylbenzaldehyde;5-methyl-7-[6-[2-[2-[2-(6,6,6-trifluoro-5-methoxyhexoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole

N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;2-methylbenzaldehyde;5-methyl-7-[6-[2-[2-[2-(6,6,6-trifluoro-5-methoxyhexoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole (PubChem CID 142365419) has the molecular formula C45H54F3N5O9 and a molecular weight of 865.95 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;2-methylbenzaldehyde;5-methyl-7-[6-[2-[2-[2-(6,6,6-trifluoro-5-methoxyhexoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole.

Molecular Properties

Compound NameN-(2,6-dioxopiperidin-3-yl)-N-methylformamide;2-methylbenzaldehyde;5-methyl-7-[6-[2-[2-[2-(6,6,6-trifluoro-5-methoxyhexoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole
PubChem CID142365419
Molecular FormulaC45H54F3N5O9
Molecular Weight865.95 g/mol
Exact Mass865.39
IUPAC NameN-(2,6-dioxopiperidin-3-yl)-N-methylformamide;2-methylbenzaldehyde;5-methyl-7-[6-[2-[2-[2-(6,6,6-trifluoro-5-methoxyhexoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole
SMILESCN(C=O)C1CCC(=O)NC1=O.COC(CCCCOCCOCCOCCOc1ccc(-c2ccc3c4cnccc4n(C)c3c2)cn1)C(F)(F)F.Cc1ccccc1C=O
InChIInChI=1S/C30H36F3N3O5.C8H8O.C7H10N2O3/c1-36-26-10-11-34-21-25(26)24-8-6-22(19-27(24)36)23-7-9-29(35-20-23)41-18-17-40-16-15-39-14-13-38-12-4-3-5-28(37-2)30(31,32)33;1-7-4-2-3-5-8(7)6-9;1-9(4-10)5-2-3-6(11)8-7(5)12/h6-11,19-21,28H,3-5,12-18H2,1-2H3;2-6H,1H3;4-5H,2-3H2,1H3,(H,8,11,12)
InChIKeyUIYQSPQLFVXQBV-UHFFFAOYSA-N
XLogP6.65
TPSA160.41 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.95
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(4,4-difluorocyclohexyl)oxypyridin-3-yl]methyl]-3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxamide
CID 44552808
N-methyl-N-[6-[1-methyl-2-[4-[(6-propan-2-yloxypyridin-3-yl)methyl]piperazine-1-carbonyl]indol-5-yl]oxypyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 68055503
N-[6-[2-[4-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxypyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 68494815
N-[6-[1-methyl-2-[4-[(6-propan-2-yloxypyridin-3-yl)methyl]piperazine-1-carbonyl]indol-6-yl]oxypyridin-3-yl]-4-(trifluoromethyl)benzamide;hydrobromide
CID 68495088
N-[6-[1-methyl-2-[4-[(6-propan-2-yloxypyridin-3-yl)methyl]piperazine-1-carbonyl]indol-6-yl]oxypyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 68495089
N-[6-[1-methyl-2-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxypyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 68495929
N-[6-[1-methyl-2-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]indol-5-yl]oxypyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 68496165
2-methyl-N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 68497887
N-[6-[2-[4-(4-methoxy-N-methylanilino)piperidine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 68498136
N-[4-methyl-6-[1-methyl-2-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]indol-5-yl]oxypyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 68498281
N-[6-[2-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1,4-dimethylindol-5-yl]oxypyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 68498718
N-[6-[2-[4-[(6-ethoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 68498857

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;2-methylbenzaldehyde;5-methyl-7-[6-[2-[2-[2-(6,6,6-trifluoro-5-methoxyhexoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole?
The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;2-methylbenzaldehyde;5-methyl-7-[6-[2-[2-[2-(6,6,6-trifluoro-5-methoxyhexoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole (CID 142365419) is N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;2-methylbenzaldehyde;5-methyl-7-[6-[2-[2-[2-(6,6,6-trifluoro-5-methoxyhexoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole.
What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;2-methylbenzaldehyde;5-methyl-7-[6-[2-[2-[2-(6,6,6-trifluoro-5-methoxyhexoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole?
The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;2-methylbenzaldehyde;5-methyl-7-[6-[2-[2-[2-(6,6,6-trifluoro-5-methoxyhexoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole is CN(C=O)C1CCC(=O)NC1=O.COC(CCCCOCCOCCOCCOc1ccc(-c2ccc3c4cnccc4n(C)c3c2)cn1)C(F)(F)F.Cc1ccccc1C=O.
What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;2-methylbenzaldehyde;5-methyl-7-[6-[2-[2-[2-(6,6,6-trifluoro-5-methoxyhexoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole?
The InChIKey is UIYQSPQLFVXQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O5.C8H8O.C7H10N2O3/c1-36-26-10-11-34-21-25(26)24-8-6-22(19-27(24)36)23-7-9-29(35-20-23)41-18-17-40-16-15-39-14-13-38-12-4-3-5-28(37-2)30(31,32)33;1-7-4-2-3-5-8(7)6-9;1-9(4-10)5-2-3-6(11)8-7(5)12/h6-11,19-21,28H,3-5,12-18H2,1-2H3;2-6H,1H3;4-5H,2-3H2,1H3,(H,8,11,12).
What are the key properties of N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;2-methylbenzaldehyde;5-methyl-7-[6-[2-[2-[2-(6,6,6-trifluoro-5-methoxyhexoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole?
N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;2-methylbenzaldehyde;5-methyl-7-[6-[2-[2-[2-(6,6,6-trifluoro-5-methoxyhexoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole has a molecular weight of 865.95 g/mol, XLogP of 6.65, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;2-methylbenzaldehyde;5-methyl-7-[6-[2-[2-[2-(6,6,6-trifluoro-5-methoxyhexoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole is sourced from PubChem (CID 142365419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).