butyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate

C34H43BrN6O6 — CID 170086910

IUPACbutyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate
SMILESCCCCOC(=O)N(C)c1ccc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(Br)ccc4C)C[C@@]4(COCC(C)C)C[C@@H]34)c2c1
InChIInChI=1S/C34H43BrN6O6/c1-7-8-13-47-33(45)39(6)23-10-11-24-25(14-23)40(38-30(24)22(5)42)17-29(43)41-26(15-34(16-27(34)41)19-46-18-20(2)3)32(44)37-31-21(4)9-12-28(35)36-31/h9-12,14,20,26-27H,7-8,13,15-19H2,1-6H3,(H,36,37,44)/t26-,27+,34-/m0/s1
InChIKeyHSPZAAGLWHCAKW-MZXMJASYSA-N
MW711.66 g/mol
LogP5.75
Rot. Bonds13

About butyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate

butyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate (PubChem CID 170086910) has the molecular formula C34H43BrN6O6 and a molecular weight of 711.66 g/mol. Its IUPAC name is butyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebutyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate
PubChem CID170086910
Molecular FormulaC34H43BrN6O6
Molecular Weight711.66 g/mol
Exact Mass710.24
IUPAC Namebutyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate
SMILESCCCCOC(=O)N(C)c1ccc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(Br)ccc4C)C[C@@]4(COCC(C)C)C[C@@H]34)c2c1
InChIInChI=1S/C34H43BrN6O6/c1-7-8-13-47-33(45)39(6)23-10-11-24-25(14-23)40(38-30(24)22(5)42)17-29(43)41-26(15-34(16-27(34)41)19-46-18-20(2)3)32(44)37-31-21(4)9-12-28(35)36-31/h9-12,14,20,26-27H,7-8,13,15-19H2,1-6H3,(H,36,37,44)/t26-,27+,34-/m0/s1
InChIKeyHSPZAAGLWHCAKW-MZXMJASYSA-N
XLogP5.75
TPSA135.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.66
LogP ≤ 55.75
H-Bond Donors ≤ 51
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'}

Analyze butyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate?
The IUPAC name of butyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate (CID 170086910) is butyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate.
What is the SMILES notation for butyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate?
The canonical SMILES for butyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate is CCCCOC(=O)N(C)c1ccc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(Br)ccc4C)C[C@@]4(COCC(C)C)C[C@@H]34)c2c1.
What is the InChIKey of butyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate?
The InChIKey is HSPZAAGLWHCAKW-MZXMJASYSA-N. The full InChI is InChI=1S/C34H43BrN6O6/c1-7-8-13-47-33(45)39(6)23-10-11-24-25(14-23)40(38-30(24)22(5)42)17-29(43)41-26(15-34(16-27(34)41)19-46-18-20(2)3)32(44)37-31-21(4)9-12-28(35)36-31/h9-12,14,20,26-27H,7-8,13,15-19H2,1-6H3,(H,36,37,44)/t26-,27+,34-/m0/s1.
What are the key properties of butyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate?
butyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate has a molecular weight of 711.66 g/mol, XLogP of 5.75, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(2-methylpropoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-6-yl]-N-methylcarbamate is sourced from PubChem (CID 170086910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).