benzyl (8S)-8-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate

C23H24BrN5O3 — CID 86707913

IUPACbenzyl (8S)-8-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate
SMILESNC(=O)c1cnn2cc(Br)cc2c1N[C@@H]1CN(C(=O)OCc2ccccc2)CC12CCC2
InChIInChI=1S/C23H24BrN5O3/c24-16-9-18-20(17(21(25)30)10-26-29(18)11-16)27-19-12-28(14-23(19)7-4-8-23)22(31)32-13-15-5-2-1-3-6-15/h1-3,5-6,9-11,19,27H,4,7-8,12-14H2,(H2,25,30)/t19-/m1/s1
InChIKeyZUECDVSSXBLARP-LJQANCHMSA-N
MW498.38 g/mol
LogP3.80
Rot. Bonds5

About benzyl (8S)-8-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate

benzyl (8S)-8-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 86707913) has the molecular formula C23H24BrN5O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is benzyl (8S)-8-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Namebenzyl (8S)-8-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID86707913
Molecular FormulaC23H24BrN5O3
Molecular Weight498.38 g/mol
Exact Mass497.11
IUPAC Namebenzyl (8S)-8-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate
SMILESNC(=O)c1cnn2cc(Br)cc2c1N[C@@H]1CN(C(=O)OCc2ccccc2)CC12CCC2
InChIInChI=1S/C23H24BrN5O3/c24-16-9-18-20(17(21(25)30)10-26-29(18)11-16)27-19-12-28(14-23(19)7-4-8-23)22(31)32-13-15-5-2-1-3-6-15/h1-3,5-6,9-11,19,27H,4,7-8,12-14H2,(H2,25,30)/t19-/m1/s1
InChIKeyZUECDVSSXBLARP-LJQANCHMSA-N
XLogP3.80
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (8S)-8-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of benzyl (8S)-8-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate (CID 86707913) is benzyl (8S)-8-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for benzyl (8S)-8-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for benzyl (8S)-8-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate is NC(=O)c1cnn2cc(Br)cc2c1N[C@@H]1CN(C(=O)OCc2ccccc2)CC12CCC2.
What is the InChIKey of benzyl (8S)-8-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is ZUECDVSSXBLARP-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24BrN5O3/c24-16-9-18-20(17(21(25)30)10-26-29(18)11-16)27-19-12-28(14-23(19)7-4-8-23)22(31)32-13-15-5-2-1-3-6-15/h1-3,5-6,9-11,19,27H,4,7-8,12-14H2,(H2,25,30)/t19-/m1/s1.
What are the key properties of benzyl (8S)-8-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate?
benzyl (8S)-8-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 498.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (8S)-8-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 86707913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).