N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide

C39H43N5O3 — CID 169270996

About N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide

N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 169270996) has the molecular formula C39H43N5O3 and a molecular weight of 629.81 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 169270996
• Molecular Formula: C39H43N5O3
• Molecular Weight: 629.81 g/mol
• Exact Mass: 629.34
• IUPAC Name: N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
• SMILES: CCOc1cccc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)NCC56CC7CC(CC(C7)C5)C6)nn4)CC3)c3ccccc23)c1
• InChI: InChI=1S/C39H43N5O3/c1-2-47-30-7-5-6-29(21-30)31-10-11-34(33-9-4-3-8-32(31)33)38(46)44-16-14-43(15-17-44)36-13-12-35(41-42-36)37(45)40-25-39-22-26-18-27(23-39)20-28(19-26)24-39/h3-13,21,26-28H,2,14-20,22-25H2,1H3,(H,40,45)
• InChIKey: SWVGXKOPZWVWBV-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.81
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 169270996) is N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide is CCOc1cccc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)NCC56CC7CC(CC(C7)C5)C6)nn4)CC3)c3ccccc23)c1.

What is the InChIKey of N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide?

The InChIKey is SWVGXKOPZWVWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O3/c1-2-47-30-7-5-6-29(21-30)31-10-11-34(33-9-4-3-8-32(31)33)38(46)44-16-14-43(15-17-44)36-13-12-35(41-42-36)37(45)40-25-39-22-26-18-27(23-39)20-28(19-26)24-39/h3-13,21,26-28H,2,14-20,22-25H2,1H3,(H,40,45).

What are the key properties of N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide?

N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 629.81 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169270996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).