N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide

C73H82F6N12O4 — CID 129203830

IUPACN-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide
SMILESCc1ccc(C2CNCC(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CC6CC5CN6Cc5ccccc5)ccc43)N2)cc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCCN1
InChIInChI=1S/C73H82F6N12O4/c1-47-9-12-53(31-54(47)40-91-44-57-33-58(91)43-90(57)39-50-11-22-68-62(30-50)63(51-13-17-59(18-14-51)94-72(74,75)76)45-86(68)27-5-23-83-70(92)66-35-80-25-26-82-66)65-34-81-36-67(85-65)71(93)84-24-6-28-87-46-64(52-15-19-60(20-16-52)95-73(77,78)79)61-29-49(10-21-69(61)87)38-89-42-55-32-56(89)41-88(55)37-48-7-3-2-4-8-48/h2-4,7-22,29-31,45-46,55-58,65-67,80-82,85H,5-6,23-28,32-44H2,1H3,(H,83,92)(H,84,93)
InChIKeyIRLAKYXLZSAAJU-UHFFFAOYSA-N
MW1305.53 g/mol
LogP9.83
Rot. Bonds23

About N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide

N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide (PubChem CID 129203830) has the molecular formula C73H82F6N12O4 and a molecular weight of 1305.53 g/mol. Its IUPAC name is N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide
PubChem CID129203830
Molecular FormulaC73H82F6N12O4
Molecular Weight1305.53 g/mol
Exact Mass1304.65
IUPAC NameN-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide
SMILESCc1ccc(C2CNCC(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CC6CC5CN6Cc5ccccc5)ccc43)N2)cc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCCN1
InChIInChI=1S/C73H82F6N12O4/c1-47-9-12-53(31-54(47)40-91-44-57-33-58(91)43-90(57)39-50-11-22-68-62(30-50)63(51-13-17-59(18-14-51)94-72(74,75)76)45-86(68)27-5-23-83-70(92)66-35-80-25-26-82-66)65-34-81-36-67(85-65)71(93)84-24-6-28-87-46-64(52-15-19-60(20-16-52)95-73(77,78)79)61-29-49(10-21-69(61)87)38-89-42-55-32-56(89)41-88(55)37-48-7-3-2-4-8-48/h2-4,7-22,29-31,45-46,55-58,65-67,80-82,85H,5-6,23-28,32-44H2,1H3,(H,83,92)(H,84,93)
InChIKeyIRLAKYXLZSAAJU-UHFFFAOYSA-N
XLogP9.83
TPSA147.60 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001305.53
LogP ≤ 59.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide?
The IUPAC name of N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide (CID 129203830) is N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide.
What is the SMILES notation for N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide?
The canonical SMILES for N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide is Cc1ccc(C2CNCC(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CC6CC5CN6Cc5ccccc5)ccc43)N2)cc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCCN1.
What is the InChIKey of N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide?
The InChIKey is IRLAKYXLZSAAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H82F6N12O4/c1-47-9-12-53(31-54(47)40-91-44-57-33-58(91)43-90(57)39-50-11-22-68-62(30-50)63(51-13-17-59(18-14-51)94-72(74,75)76)45-86(68)27-5-23-83-70(92)66-35-80-25-26-82-66)65-34-81-36-67(85-65)71(93)84-24-6-28-87-46-64(52-15-19-60(20-16-52)95-73(77,78)79)61-29-49(10-21-69(61)87)38-89-42-55-32-56(89)41-88(55)37-48-7-3-2-4-8-48/h2-4,7-22,29-31,45-46,55-58,65-67,80-82,85H,5-6,23-28,32-44H2,1H3,(H,83,92)(H,84,93).
What are the key properties of N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide?
N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide has a molecular weight of 1305.53 g/mol, XLogP of 9.83, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 129203830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).