tert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione

C70H68BrN15O16 — CID 158257733

IUPACtert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione
SMILESC#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O.CC(C)(C)OC(=O)Nc1cccnc1Br.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ncccc4[nH]3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ncccc4n3C(=O)OC(C)(C)C)NC(=O)NC1=O)C2
InChIInChI=1S/C25H25N5O6.C20H17N5O4.C15H13N3O4.C10H13BrN2O2/c1-24(2,3)36-23(34)30-18-6-5-9-26-17(18)11-19(30)25(21(32)27-22(33)28-25)13-29-12-14-7-8-15(35-4)10-16(14)20(29)31;1-29-12-5-4-11-9-25(17(26)13(11)7-12)10-20(18(27)23-19(28)24-20)16-8-15-14(22-16)3-2-6-21-15;1-3-15(13(20)16-14(21)17-15)8-18-7-9-4-5-10(22-2)6-11(9)12(18)19;1-10(2,3)15-9(14)13-7-5-4-6-12-8(7)11/h5-11H,12-13H2,1-4H3,(H2,27,28,32,33);2-8,22H,9-10H2,1H3,(H2,23,24,27,28);1,4-6H,7-8H2,2H3,(H2,16,17,20,21);4-6H,1-3H3,(H,13,14)/t25-;20-;15-;/m001./s1
InChIKeyGHMJBHDNIQZACT-HOXLDOJVSA-N
MW1455.31 g/mol
LogP6.83
Rot. Bonds12

About tert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione

tert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione (PubChem CID 158257733) has the molecular formula C70H68BrN15O16 and a molecular weight of 1455.31 g/mol. Its IUPAC name is tert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione.

Molecular Properties

Compound Nametert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione
PubChem CID158257733
Molecular FormulaC70H68BrN15O16
Molecular Weight1455.31 g/mol
Exact Mass1453.42
IUPAC Nametert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione
SMILESC#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O.CC(C)(C)OC(=O)Nc1cccnc1Br.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ncccc4[nH]3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ncccc4n3C(=O)OC(C)(C)C)NC(=O)NC1=O)C2
InChIInChI=1S/C25H25N5O6.C20H17N5O4.C15H13N3O4.C10H13BrN2O2/c1-24(2,3)36-23(34)30-18-6-5-9-26-17(18)11-19(30)25(21(32)27-22(33)28-25)13-29-12-14-7-8-15(35-4)10-16(14)20(29)31;1-29-12-5-4-11-9-25(17(26)13(11)7-12)10-20(18(27)23-19(28)24-20)16-8-15-14(22-16)3-2-6-21-15;1-3-15(13(20)16-14(21)17-15)8-18-7-9-4-5-10(22-2)6-11(9)12(18)19;1-10(2,3)15-9(14)13-7-5-4-6-12-8(7)11/h5-11H,12-13H2,1-4H3,(H2,27,28,32,33);2-8,22H,9-10H2,1H3,(H2,23,24,27,28);1,4-6H,7-8H2,2H3,(H2,16,17,20,21);4-6H,1-3H3,(H,13,14)/t25-;20-;15-;/m001./s1
InChIKeyGHMJBHDNIQZACT-HOXLDOJVSA-N
XLogP6.83
TPSA387.24 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001455.31
LogP ≤ 56.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione?
The IUPAC name of tert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione (CID 158257733) is tert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione.
What is the SMILES notation for tert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione?
The canonical SMILES for tert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione is C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O.CC(C)(C)OC(=O)Nc1cccnc1Br.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ncccc4[nH]3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ncccc4n3C(=O)OC(C)(C)C)NC(=O)NC1=O)C2.
What is the InChIKey of tert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione?
The InChIKey is GHMJBHDNIQZACT-HOXLDOJVSA-N. The full InChI is InChI=1S/C25H25N5O6.C20H17N5O4.C15H13N3O4.C10H13BrN2O2/c1-24(2,3)36-23(34)30-18-6-5-9-26-17(18)11-19(30)25(21(32)27-22(33)28-25)13-29-12-14-7-8-15(35-4)10-16(14)20(29)31;1-29-12-5-4-11-9-25(17(26)13(11)7-12)10-20(18(27)23-19(28)24-20)16-8-15-14(22-16)3-2-6-21-15;1-3-15(13(20)16-14(21)17-15)8-18-7-9-4-5-10(22-2)6-11(9)12(18)19;1-10(2,3)15-9(14)13-7-5-4-6-12-8(7)11/h5-11H,12-13H2,1-4H3,(H2,27,28,32,33);2-8,22H,9-10H2,1H3,(H2,23,24,27,28);1,4-6H,7-8H2,2H3,(H2,16,17,20,21);4-6H,1-3H3,(H,13,14)/t25-;20-;15-;/m001./s1.
What are the key properties of tert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione?
tert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione has a molecular weight of 1455.31 g/mol, XLogP of 6.83, 12 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromo-3-pyridinyl)carbamate;tert-butyl 2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;(5R)-5-ethynyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 158257733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).