3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one

C72H76FN16O2S+ — CID 170087184

IUPAC3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC1COC(=O)N1C1CCN(c2cccc(-c3ccc4nc(-c5ccc[n+](C6CCSN(C7CCN(c8cccc(-c9ccc%10nc(-c%11cccnc%11N)n(-c%11ccc(C%12(N)CCC%12)cc%11)c%10n9)c8F)CC7)C6)c5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIInChI=1S/C72H75FN16O2S/c1-45-44-91-70(90)87(45)52-28-37-83(38-29-52)53-9-2-8-46(42-53)58-22-24-60-68(79-58)89(51-20-16-48(17-21-51)72(77)33-7-34-72)67(82-60)57-12-5-36-85(65(57)75)54-30-41-92-86(43-54)49-26-39-84(40-27-49)62-13-3-10-55(63(62)73)59-23-25-61-69(80-59)88(66(81-61)56-11-4-35-78-64(56)74)50-18-14-47(15-19-50)71(76)31-6-32-71/h2-5,8-25,35-36,42,45,49,52,54,75H,6-7,26-34,37-41,43-44,76-77H2,1H3,(H2,74,78,81)/p+1
InChIKeyAEHJLMLYDBTJDQ-UHFFFAOYSA-O
MW1248.57 g/mol
LogP11.86
Rot. Bonds13

About 3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one

3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 170087184) has the molecular formula C72H76FN16O2S+ and a molecular weight of 1248.57 g/mol. Its IUPAC name is 3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID170087184
Molecular FormulaC72H76FN16O2S+
Molecular Weight1248.57 g/mol
Exact Mass1247.60
IUPAC Name3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC1COC(=O)N1C1CCN(c2cccc(-c3ccc4nc(-c5ccc[n+](C6CCSN(C7CCN(c8cccc(-c9ccc%10nc(-c%11cccnc%11N)n(-c%11ccc(C%12(N)CCC%12)cc%11)c%10n9)c8F)CC7)C6)c5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIInChI=1S/C72H75FN16O2S/c1-45-44-91-70(90)87(45)52-28-37-83(38-29-52)53-9-2-8-46(42-53)58-22-24-60-68(79-58)89(51-20-16-48(17-21-51)72(77)33-7-34-72)67(82-60)57-12-5-36-85(65(57)75)54-30-41-92-86(43-54)49-26-39-84(40-27-49)62-13-3-10-55(63(62)73)59-23-25-61-69(80-59)88(66(81-61)56-11-4-35-78-64(56)74)50-18-14-47(15-19-50)71(76)31-6-32-71/h2-5,8-25,35-36,42,45,49,52,54,75H,6-7,26-34,37-41,43-44,76-77H2,1H3,(H2,74,78,81)/p+1
InChIKeyAEHJLMLYDBTJDQ-UHFFFAOYSA-O
XLogP11.86
TPSA221.53 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.57
LogP ≤ 511.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one (CID 170087184) is 3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one is CC1COC(=O)N1C1CCN(c2cccc(-c3ccc4nc(-c5ccc[n+](C6CCSN(C7CCN(c8cccc(-c9ccc%10nc(-c%11cccnc%11N)n(-c%11ccc(C%12(N)CCC%12)cc%11)c%10n9)c8F)CC7)C6)c5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1.
What is the InChIKey of 3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is AEHJLMLYDBTJDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C72H75FN16O2S/c1-45-44-91-70(90)87(45)52-28-37-83(38-29-52)53-9-2-8-46(42-53)58-22-24-60-68(79-58)89(51-20-16-48(17-21-51)72(77)33-7-34-72)67(82-60)57-12-5-36-85(65(57)75)54-30-41-92-86(43-54)49-26-39-84(40-27-49)62-13-3-10-55(63(62)73)59-23-25-61-69(80-59)88(66(81-61)56-11-4-35-78-64(56)74)50-18-14-47(15-19-50)71(76)31-6-32-71/h2-5,8-25,35-36,42,45,49,52,54,75H,6-7,26-34,37-41,43-44,76-77H2,1H3,(H2,74,78,81)/p+1.
What are the key properties of 3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one?
3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 1248.57 g/mol, XLogP of 11.86, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[2-[2-amino-1-[2-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]piperidin-4-yl]thiazinan-4-yl]pyridin-1-ium-3-yl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 170087184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).