[2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(5-methyltriazol-1-yl)phenyl] formate

C23H23N7O2 — CID 167449854

IUPAC[2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(5-methyltriazol-1-yl)phenyl] formate
SMILESCc1cnnn1-c1ccc(-c2cc3ccn([C@H]4CCNC5(CC5)C4)c3nn2)c(OC=O)c1
InChIInChI=1S/C23H23N7O2/c1-15-13-25-28-30(15)17-2-3-19(21(11-17)32-14-31)20-10-16-5-9-29(22(16)27-26-20)18-4-8-24-23(12-18)6-7-23/h2-3,5,9-11,13-14,18,24H,4,6-8,12H2,1H3/t18-/m0/s1
InChIKeyUVJQAEXMDPOAEG-SFHVURJKSA-N
MW429.48 g/mol
LogP2.98
Rot. Bonds5

About [2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(5-methyltriazol-1-yl)phenyl] formate

[2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(5-methyltriazol-1-yl)phenyl] formate (PubChem CID 167449854) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is [2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(5-methyltriazol-1-yl)phenyl] formate.

Molecular Properties

Compound Name[2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(5-methyltriazol-1-yl)phenyl] formate
PubChem CID167449854
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name[2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(5-methyltriazol-1-yl)phenyl] formate
SMILESCc1cnnn1-c1ccc(-c2cc3ccn([C@H]4CCNC5(CC5)C4)c3nn2)c(OC=O)c1
InChIInChI=1S/C23H23N7O2/c1-15-13-25-28-30(15)17-2-3-19(21(11-17)32-14-31)20-10-16-5-9-29(22(16)27-26-20)18-4-8-24-23(12-18)6-7-23/h2-3,5,9-11,13-14,18,24H,4,6-8,12H2,1H3/t18-/m0/s1
InChIKeyUVJQAEXMDPOAEG-SFHVURJKSA-N
XLogP2.98
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(5-methyltriazol-1-yl)phenyl] formate?
The IUPAC name of [2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(5-methyltriazol-1-yl)phenyl] formate (CID 167449854) is [2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(5-methyltriazol-1-yl)phenyl] formate.
What is the SMILES notation for [2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(5-methyltriazol-1-yl)phenyl] formate?
The canonical SMILES for [2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(5-methyltriazol-1-yl)phenyl] formate is Cc1cnnn1-c1ccc(-c2cc3ccn([C@H]4CCNC5(CC5)C4)c3nn2)c(OC=O)c1.
What is the InChIKey of [2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(5-methyltriazol-1-yl)phenyl] formate?
The InChIKey is UVJQAEXMDPOAEG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-15-13-25-28-30(15)17-2-3-19(21(11-17)32-14-31)20-10-16-5-9-29(22(16)27-26-20)18-4-8-24-23(12-18)6-7-23/h2-3,5,9-11,13-14,18,24H,4,6-8,12H2,1H3/t18-/m0/s1.
What are the key properties of [2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(5-methyltriazol-1-yl)phenyl] formate?
[2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(5-methyltriazol-1-yl)phenyl] formate has a molecular weight of 429.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(5-methyltriazol-1-yl)phenyl] formate is sourced from PubChem (CID 167449854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).