methyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate

C42H51N14O2+ — CID 123979067

IUPACmethyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1ncnc(N3CCC(N4CCCC([n+]5nn(C)nc5-c5ccc6c(c5)[nH]c5ncnc(NCCCN7CCCCC7)c56)C4)CC3)c12
InChIInChI=1S/C42H50N14O2/c1-52-50-40(27-9-11-31-33(22-27)48-38-35(31)37(44-25-45-38)43-15-7-18-53-16-4-3-5-17-53)56(51-52)30-8-6-19-55(24-30)29-13-20-54(21-14-29)41-36-32-12-10-28(42(57)58-2)23-34(32)49-39(36)46-26-47-41/h9-12,22-23,25-26,29-30,51H,3-8,13-21,24H2,1-2H3,(H,46,47,49,57)/p+1
InChIKeyXDYXZGJOARZQMC-UHFFFAOYSA-O
MW783.97 g/mol
LogP5.00
Rot. Bonds10

About methyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 123979067) has the molecular formula C42H51N14O2+ and a molecular weight of 783.97 g/mol. Its IUPAC name is methyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID123979067
Molecular FormulaC42H51N14O2+
Molecular Weight783.97 g/mol
Exact Mass783.43
IUPAC Namemethyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1ncnc(N3CCC(N4CCCC([n+]5nn(C)nc5-c5ccc6c(c5)[nH]c5ncnc(NCCCN7CCCCC7)c56)C4)CC3)c12
InChIInChI=1S/C42H50N14O2/c1-52-50-40(27-9-11-31-33(22-27)48-38-35(31)37(44-25-45-38)43-15-7-18-53-16-4-3-5-17-53)56(51-52)30-8-6-19-55(24-30)29-13-20-54(21-14-29)41-36-32-12-10-28(42(57)58-2)23-34(32)49-39(36)46-26-47-41/h9-12,22-23,25-26,29-30,51H,3-8,13-21,24H2,1-2H3,(H,46,47,49,57)/p+1
InChIKeyXDYXZGJOARZQMC-UHFFFAOYSA-O
XLogP5.00
TPSA165.78 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.97
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate with MolForge

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Related Compounds

ethyl 2-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-4-carboxylate
CID 118710525
methyl 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54767418
ethyl 2-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-4-carboxylate
CID 118710526
methyl 4-{[3-(piperidin-1-yl)propyl]amino}-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714933
ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598791
propyl 4-(2-methyl-2H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630011
US10954241, Example 52
CID 137249607
US20240025884, Example 463
CID 170672770
Methyl 4-methyl-3-[[6-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]benzoate
CID 176216142
methyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714970
methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 89719278
methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluoro-1H-indole-6-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 123979067) is methyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1ncnc(N3CCC(N4CCCC([n+]5nn(C)nc5-c5ccc6c(c5)[nH]c5ncnc(NCCCN7CCCCC7)c56)C4)CC3)c12.
What is the InChIKey of methyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is XDYXZGJOARZQMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H50N14O2/c1-52-50-40(27-9-11-31-33(22-27)48-38-35(31)37(44-25-45-38)43-15-7-18-53-16-4-3-5-17-53)56(51-52)30-8-6-19-55(24-30)29-13-20-54(21-14-29)41-36-32-12-10-28(42(57)58-2)23-34(32)49-39(36)46-26-47-41/h9-12,22-23,25-26,29-30,51H,3-8,13-21,24H2,1-2H3,(H,46,47,49,57)/p+1.
What are the key properties of methyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 783.97 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-[3-methyl-5-[4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-7-yl]tetrazol-1-ium-1-yl]piperidin-1-yl]piperidin-1-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 123979067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).