(1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H34BrN5O5 — CID 166767087

IUPAC(1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC/C=C/COC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3COC)N(C(=O)Cn3nc(C(C)=O)c4cccc(C)c43)[C@@H]1C2
InChIInChI=1S/C30H34BrN5O5/c1-5-6-12-41-17-30-13-22(29(39)33-28-20(16-40-4)10-11-24(31)32-28)36(23(30)14-30)25(38)15-35-27-18(2)8-7-9-21(27)26(34-35)19(3)37/h5-11,22-23H,12-17H2,1-4H3,(H,32,33,39)/b6-5+/t22-,23+,30-/m0/s1
InChIKeyYETLHKIGWONGGJ-KBTDOEQPSA-N
MW624.54 g/mol
LogP4.44
Rot. Bonds11

About (1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166767087) has the molecular formula C30H34BrN5O5 and a molecular weight of 624.54 g/mol. Its IUPAC name is (1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166767087
Molecular FormulaC30H34BrN5O5
Molecular Weight624.54 g/mol
Exact Mass623.17
IUPAC Name(1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC/C=C/COC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3COC)N(C(=O)Cn3nc(C(C)=O)c4cccc(C)c43)[C@@H]1C2
InChIInChI=1S/C30H34BrN5O5/c1-5-6-12-41-17-30-13-22(29(39)33-28-20(16-40-4)10-11-24(31)32-28)36(23(30)14-30)25(38)15-35-27-18(2)8-7-9-21(27)26(34-35)19(3)37/h5-11,22-23H,12-17H2,1-4H3,(H,32,33,39)/b6-5+/t22-,23+,30-/m0/s1
InChIKeyYETLHKIGWONGGJ-KBTDOEQPSA-N
XLogP4.44
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166767087) is (1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C/C=C/COC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3COC)N(C(=O)Cn3nc(C(C)=O)c4cccc(C)c43)[C@@H]1C2.
What is the InChIKey of (1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is YETLHKIGWONGGJ-KBTDOEQPSA-N. The full InChI is InChI=1S/C30H34BrN5O5/c1-5-6-12-41-17-30-13-22(29(39)33-28-20(16-40-4)10-11-24(31)32-28)36(23(30)14-30)25(38)15-35-27-18(2)8-7-9-21(27)26(34-35)19(3)37/h5-11,22-23H,12-17H2,1-4H3,(H,32,33,39)/b6-5+/t22-,23+,30-/m0/s1.
What are the key properties of (1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 624.54 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166767087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).