6-(4-hydroxy-5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-N-(2-hydroxy-2-phenylethyl)pyridazine-3-carboxamide

C27H30N4O5 — CID 46226133

IUPAC6-(4-hydroxy-5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-N-(2-hydroxy-2-phenylethyl)pyridazine-3-carboxamide
SMILESCOc1cccc2c1C(O)CC1(CCN(c3ccc(C(=O)NCC(O)c4ccccc4)nn3)CC1)O2
InChIInChI=1S/C27H30N4O5/c1-35-22-8-5-9-23-25(22)20(32)16-27(36-23)12-14-31(15-13-27)24-11-10-19(29-30-24)26(34)28-17-21(33)18-6-3-2-4-7-18/h2-11,20-21,32-33H,12-17H2,1H3,(H,28,34)
InChIKeyGEHJFOMALBQKNM-UHFFFAOYSA-N
MW490.56 g/mol
LogP2.80
Rot. Bonds6

About 6-(4-hydroxy-5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-N-(2-hydroxy-2-phenylethyl)pyridazine-3-carboxamide

6-(4-hydroxy-5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-N-(2-hydroxy-2-phenylethyl)pyridazine-3-carboxamide (PubChem CID 46226133) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 6-(4-hydroxy-5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-N-(2-hydroxy-2-phenylethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(4-hydroxy-5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-N-(2-hydroxy-2-phenylethyl)pyridazine-3-carboxamide
PubChem CID46226133
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name6-(4-hydroxy-5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-N-(2-hydroxy-2-phenylethyl)pyridazine-3-carboxamide
SMILESCOc1cccc2c1C(O)CC1(CCN(c3ccc(C(=O)NCC(O)c4ccccc4)nn3)CC1)O2
InChIInChI=1S/C27H30N4O5/c1-35-22-8-5-9-23-25(22)20(32)16-27(36-23)12-14-31(15-13-27)24-11-10-19(29-30-24)26(34)28-17-21(33)18-6-3-2-4-7-18/h2-11,20-21,32-33H,12-17H2,1H3,(H,28,34)
InChIKeyGEHJFOMALBQKNM-UHFFFAOYSA-N
XLogP2.80
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-N-(2-hydroxy-2-phenylethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-(4-hydroxy-5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-N-(2-hydroxy-2-phenylethyl)pyridazine-3-carboxamide (CID 46226133) is 6-(4-hydroxy-5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-N-(2-hydroxy-2-phenylethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-(4-hydroxy-5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-N-(2-hydroxy-2-phenylethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-(4-hydroxy-5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-N-(2-hydroxy-2-phenylethyl)pyridazine-3-carboxamide is COc1cccc2c1C(O)CC1(CCN(c3ccc(C(=O)NCC(O)c4ccccc4)nn3)CC1)O2.
What is the InChIKey of 6-(4-hydroxy-5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-N-(2-hydroxy-2-phenylethyl)pyridazine-3-carboxamide?
The InChIKey is GEHJFOMALBQKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-35-22-8-5-9-23-25(22)20(32)16-27(36-23)12-14-31(15-13-27)24-11-10-19(29-30-24)26(34)28-17-21(33)18-6-3-2-4-7-18/h2-11,20-21,32-33H,12-17H2,1H3,(H,28,34).
What are the key properties of 6-(4-hydroxy-5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-N-(2-hydroxy-2-phenylethyl)pyridazine-3-carboxamide?
6-(4-hydroxy-5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-N-(2-hydroxy-2-phenylethyl)pyridazine-3-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-N-(2-hydroxy-2-phenylethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 46226133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).