1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol

C72H61F6N11O4 — CID 88962041

IUPAC1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol
SMILESNC1CCN(C(CN2CC(O)C2)(CC(CCOc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)(Oc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)N2CCC(N)C2)Oc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)CC1
InChIInChI=1S/C72H61F6N11O4/c73-35-1-7-56-44(21-35)50-27-51-45-22-36(74)2-8-57(45)82-63(51)68(62(50)81-56)91-20-16-71(89-19-15-42(80)30-89,92-69-64-52(46-23-37(75)3-9-58(46)83-64)28-53-47-24-38(76)4-10-59(47)84-65(53)69)33-72(34-87-31-43(90)32-87,88-17-13-41(79)14-18-88)93-70-66-54(48-25-39(77)5-11-60(48)85-66)29-55-49-26-40(78)6-12-61(49)86-67(55)70/h1-12,21-29,41-43,81-86,90H,13-20,30-34,79-80H2
InChIKeyVINOUKXYRNCINK-UHFFFAOYSA-N
MW1258.34 g/mol
LogP14.17
Rot. Bonds14

About 1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol

1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol (PubChem CID 88962041) has the molecular formula C72H61F6N11O4 and a molecular weight of 1258.34 g/mol. Its IUPAC name is 1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol
PubChem CID88962041
Molecular FormulaC72H61F6N11O4
Molecular Weight1258.34 g/mol
Exact Mass1257.48
IUPAC Name1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol
SMILESNC1CCN(C(CN2CC(O)C2)(CC(CCOc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)(Oc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)N2CCC(N)C2)Oc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)CC1
InChIInChI=1S/C72H61F6N11O4/c73-35-1-7-56-44(21-35)50-27-51-45-22-36(74)2-8-57(45)82-63(51)68(62(50)81-56)91-20-16-71(89-19-15-42(80)30-89,92-69-64-52(46-23-37(75)3-9-58(46)83-64)28-53-47-24-38(76)4-10-59(47)84-65(53)69)33-72(34-87-31-43(90)32-87,88-17-13-41(79)14-18-88)93-70-66-54(48-25-39(77)5-11-60(48)85-66)29-55-49-26-40(78)6-12-61(49)86-67(55)70/h1-12,21-29,41-43,81-86,90H,13-20,30-34,79-80H2
InChIKeyVINOUKXYRNCINK-UHFFFAOYSA-N
XLogP14.17
TPSA204.42 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.34
LogP ≤ 514.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol with MolForge

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Related Compounds

N-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]piperidin-4-amine
CID 59238886
(3S)-1-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrrolidin-3-amine
CID 59238912
2-[4-[2-[(2,10-Difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]piperazin-1-yl]ethanol
CID 59238917
6-[2-(3,5-Dimethylpiperazin-1-yl)ethoxy]-2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazole
CID 59238918
1-[2-[(2,10-Difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]piperidin-4-ol
CID 59238932
1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 59238935
N-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 59238939
(3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 59238944
2,10-Difluoro-6-(2-piperazin-1-ylethoxy)-5,7-dihydroindolo[2,3-b]carbazole
CID 59238950
1-[3-[(2,10-Difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]piperidin-4-amine
CID 59238974
1-[2-[(2,10-Difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]piperidin-4-amine
CID 59238990
(3S)-1-[2-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]ethyl]pyrrolidin-3-amine
CID 59239004

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol?
The IUPAC name of 1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol (CID 88962041) is 1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol.
What is the SMILES notation for 1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol?
The canonical SMILES for 1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol is NC1CCN(C(CN2CC(O)C2)(CC(CCOc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)(Oc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)N2CCC(N)C2)Oc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)CC1.
What is the InChIKey of 1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol?
The InChIKey is VINOUKXYRNCINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H61F6N11O4/c73-35-1-7-56-44(21-35)50-27-51-45-22-36(74)2-8-57(45)82-63(51)68(62(50)81-56)91-20-16-71(89-19-15-42(80)30-89,92-69-64-52(46-23-37(75)3-9-58(46)83-64)28-53-47-24-38(76)4-10-59(47)84-65(53)69)33-72(34-87-31-43(90)32-87,88-17-13-41(79)14-18-88)93-70-66-54(48-25-39(77)5-11-60(48)85-66)29-55-49-26-40(78)6-12-61(49)86-67(55)70/h1-12,21-29,41-43,81-86,90H,13-20,30-34,79-80H2.
What are the key properties of 1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol?
1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol has a molecular weight of 1258.34 g/mol, XLogP of 14.17, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminopiperidin-1-yl)-4-(3-aminopyrrolidin-1-yl)-2,4,6-tris[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]hexyl]azetidin-3-ol is sourced from PubChem (CID 88962041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).