N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide

C37H47N5O3 — CID 169272033

About N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide

N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide (PubChem CID 169272033) has the molecular formula C37H47N5O3 and a molecular weight of 609.82 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
• PubChem CID: 169272033
• Molecular Formula: C37H47N5O3
• Molecular Weight: 609.82 g/mol
• Exact Mass: 609.37
• IUPAC Name: N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
• SMILES: CC(C)Oc1cc(CN2CCN(c3ccc(C(=O)N(C)CC45CC6CC(CC(C6)C4)C5)nn3)CC2)cc(-c2cccc(O)c2)c1
• InChI: InChI=1S/C37H47N5O3/c1-25(2)45-33-17-29(16-31(19-33)30-5-4-6-32(43)18-30)23-41-9-11-42(12-10-41)35-8-7-34(38-39-35)36(44)40(3)24-37-20-26-13-27(21-37)15-28(14-26)22-37/h4-8,16-19,25-28,43H,9-15,20-24H2,1-3H3
• InChIKey: COZRQXGWFBYNLU-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.82
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?

The IUPAC name of N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide (CID 169272033) is N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide.

What is the SMILES notation for N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?

The canonical SMILES for N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide is CC(C)Oc1cc(CN2CCN(c3ccc(C(=O)N(C)CC45CC6CC(CC(C6)C4)C5)nn3)CC2)cc(-c2cccc(O)c2)c1.

What is the InChIKey of N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?

The InChIKey is COZRQXGWFBYNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O3/c1-25(2)45-33-17-29(16-31(19-33)30-5-4-6-32(43)18-30)23-41-9-11-42(12-10-41)35-8-7-34(38-39-35)36(44)40(3)24-37-20-26-13-27(21-37)15-28(14-26)22-37/h4-8,16-19,25-28,43H,9-15,20-24H2,1-3H3.

What are the key properties of N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?

N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide has a molecular weight of 609.82 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 169272033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).