pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate

C33H37BrN6O6 — CID 170087586

IUPACpent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate
SMILESC=CCCCOC(=O)Nc1ccc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(Br)ccc4C)C[C@@]4(COCC=C)C[C@@H]34)c2c1
InChIInChI=1S/C33H37BrN6O6/c1-5-7-8-14-46-32(44)35-22-10-11-23-24(15-22)39(38-29(23)21(4)41)18-28(42)40-25(16-33(17-26(33)40)19-45-13-6-2)31(43)37-30-20(3)9-12-27(34)36-30/h5-6,9-12,15,25-26H,1-2,7-8,13-14,16-19H2,3-4H3,(H,35,44)(H,36,37,43)/t25-,26+,33-/m0/s1
InChIKeyPQJLASAARCUGKH-REYAJUCUSA-N
MW693.60 g/mol
LogP5.42
Rot. Bonds14

About pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate

pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate (PubChem CID 170087586) has the molecular formula C33H37BrN6O6 and a molecular weight of 693.60 g/mol. Its IUPAC name is pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate.

Molecular Properties

Compound Namepent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate
PubChem CID170087586
Molecular FormulaC33H37BrN6O6
Molecular Weight693.60 g/mol
Exact Mass692.20
IUPAC Namepent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate
SMILESC=CCCCOC(=O)Nc1ccc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(Br)ccc4C)C[C@@]4(COCC=C)C[C@@H]34)c2c1
InChIInChI=1S/C33H37BrN6O6/c1-5-7-8-14-46-32(44)35-22-10-11-23-24(15-22)39(38-29(23)21(4)41)18-28(42)40-25(16-33(17-26(33)40)19-45-13-6-2)31(43)37-30-20(3)9-12-27(34)36-30/h5-6,9-12,15,25-26H,1-2,7-8,13-14,16-19H2,3-4H3,(H,35,44)(H,36,37,43)/t25-,26+,33-/m0/s1
InChIKeyPQJLASAARCUGKH-REYAJUCUSA-N
XLogP5.42
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.60
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate with MolForge

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Related Compounds

Complement factor D-IN-1
CID 86673884
US11447465, Cmp No. T-9
CID 153298818
(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 137647883
1-[2-[(1R,3S,5S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 88921970
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 89183844
1-[2-[(1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazole-3-carboxamide
CID 89184035
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoro-4-(methoxymethyl) pyrrolidine-2-carboxamide
CID 126622905
US11084800, Cpd No. 421
CID 135317601
US11447465, Cmp No. T-43
CID 142420753
US11053253, Cmp No. T-157
CID 146951337
US11053253, Cmp No. T-173
CID 147400025
US11053253, Cmp No. T-106
CID 148997238

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate?
The IUPAC name of pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate (CID 170087586) is pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate.
What is the SMILES notation for pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate?
The canonical SMILES for pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate is C=CCCCOC(=O)Nc1ccc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(Br)ccc4C)C[C@@]4(COCC=C)C[C@@H]34)c2c1.
What is the InChIKey of pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate?
The InChIKey is PQJLASAARCUGKH-REYAJUCUSA-N. The full InChI is InChI=1S/C33H37BrN6O6/c1-5-7-8-14-46-32(44)35-22-10-11-23-24(15-22)39(38-29(23)21(4)41)18-28(42)40-25(16-33(17-26(33)40)19-45-13-6-2)31(43)37-30-20(3)9-12-27(34)36-30/h5-6,9-12,15,25-26H,1-2,7-8,13-14,16-19H2,3-4H3,(H,35,44)(H,36,37,43)/t25-,26+,33-/m0/s1.
What are the key properties of pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate?
pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate has a molecular weight of 693.60 g/mol, XLogP of 5.42, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate is sourced from PubChem (CID 170087586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).