[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]-(3-piperidin-4-ylazetidin-1-yl)methanone

C27H31N5O3 — CID 156886201

IUPAC[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]-(3-piperidin-4-ylazetidin-1-yl)methanone
SMILESNc1nnc(-c2ccccc2O)cc1OCCc1ccc(C(=O)N2CC(C3CCNCC3)C2)cc1
InChIInChI=1S/C27H31N5O3/c28-26-25(15-23(30-31-26)22-3-1-2-4-24(22)33)35-14-11-18-5-7-20(8-6-18)27(34)32-16-21(17-32)19-9-12-29-13-10-19/h1-8,15,19,21,29,33H,9-14,16-17H2,(H2,28,31)
InChIKeyOPCRCQYLPBKDKE-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.12
Rot. Bonds7

About [4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]-(3-piperidin-4-ylazetidin-1-yl)methanone

[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]-(3-piperidin-4-ylazetidin-1-yl)methanone (PubChem CID 156886201) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is [4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]-(3-piperidin-4-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]-(3-piperidin-4-ylazetidin-1-yl)methanone
PubChem CID156886201
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]-(3-piperidin-4-ylazetidin-1-yl)methanone
SMILESNc1nnc(-c2ccccc2O)cc1OCCc1ccc(C(=O)N2CC(C3CCNCC3)C2)cc1
InChIInChI=1S/C27H31N5O3/c28-26-25(15-23(30-31-26)22-3-1-2-4-24(22)33)35-14-11-18-5-7-20(8-6-18)27(34)32-16-21(17-32)19-9-12-29-13-10-19/h1-8,15,19,21,29,33H,9-14,16-17H2,(H2,28,31)
InChIKeyOPCRCQYLPBKDKE-UHFFFAOYSA-N
XLogP3.12
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]-(3-piperidin-4-ylazetidin-1-yl)methanone?
The IUPAC name of [4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]-(3-piperidin-4-ylazetidin-1-yl)methanone (CID 156886201) is [4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]-(3-piperidin-4-ylazetidin-1-yl)methanone.
What is the SMILES notation for [4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]-(3-piperidin-4-ylazetidin-1-yl)methanone?
The canonical SMILES for [4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]-(3-piperidin-4-ylazetidin-1-yl)methanone is Nc1nnc(-c2ccccc2O)cc1OCCc1ccc(C(=O)N2CC(C3CCNCC3)C2)cc1.
What is the InChIKey of [4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]-(3-piperidin-4-ylazetidin-1-yl)methanone?
The InChIKey is OPCRCQYLPBKDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c28-26-25(15-23(30-31-26)22-3-1-2-4-24(22)33)35-14-11-18-5-7-20(8-6-18)27(34)32-16-21(17-32)19-9-12-29-13-10-19/h1-8,15,19,21,29,33H,9-14,16-17H2,(H2,28,31).
What are the key properties of [4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]-(3-piperidin-4-ylazetidin-1-yl)methanone?
[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]-(3-piperidin-4-ylazetidin-1-yl)methanone has a molecular weight of 473.58 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]-(3-piperidin-4-ylazetidin-1-yl)methanone is sourced from PubChem (CID 156886201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).