N-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide

C37H47N5O2 — CID 164571062

IUPACN-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
SMILESCCOc1cccc(-c2ccc(CN3CCN(c4ccc(C(=O)N(C)CC56CC7CC(CC(C7)C5)C6)nn4)CC3)cc2C)c1
InChIInChI=1S/C37H47N5O2/c1-4-44-32-7-5-6-31(20-32)33-9-8-27(16-26(33)2)24-41-12-14-42(15-13-41)35-11-10-34(38-39-35)36(43)40(3)25-37-21-28-17-29(22-37)19-30(18-28)23-37/h5-11,16,20,28-30H,4,12-15,17-19,21-25H2,1-3H3
InChIKeyJEXANJURZFVURZ-UHFFFAOYSA-N
MW593.82 g/mol
LogP6.46
Rot. Bonds9

About N-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide

N-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide (PubChem CID 164571062) has the molecular formula C37H47N5O2 and a molecular weight of 593.82 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
PubChem CID164571062
Molecular FormulaC37H47N5O2
Molecular Weight593.82 g/mol
Exact Mass593.37
IUPAC NameN-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
SMILESCCOc1cccc(-c2ccc(CN3CCN(c4ccc(C(=O)N(C)CC56CC7CC(CC(C7)C5)C6)nn4)CC3)cc2C)c1
InChIInChI=1S/C37H47N5O2/c1-4-44-32-7-5-6-31(20-32)33-9-8-27(16-26(33)2)24-41-12-14-42(15-13-41)35-11-10-34(38-39-35)36(43)40(3)25-37-21-28-17-29(22-37)19-30(18-28)23-37/h5-11,16,20,28-30H,4,12-15,17-19,21-25H2,1-3H3
InChIKeyJEXANJURZFVURZ-UHFFFAOYSA-N
XLogP6.46
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.82
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272284
N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272358
6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271667
N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272892
N-(1-adamantylmethyl)-4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylbenzamide
CID 169272647
N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169271876
N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272033
N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169270996
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271139
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169272304
N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272272
N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272710

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide (CID 164571062) is N-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide is CCOc1cccc(-c2ccc(CN3CCN(c4ccc(C(=O)N(C)CC56CC7CC(CC(C7)C5)C6)nn4)CC3)cc2C)c1.
What is the InChIKey of N-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?
The InChIKey is JEXANJURZFVURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O2/c1-4-44-32-7-5-6-31(20-32)33-9-8-27(16-26(33)2)24-41-12-14-42(15-13-41)35-11-10-34(38-39-35)36(43)40(3)25-37-21-28-17-29(22-37)19-30(18-28)23-37/h5-11,16,20,28-30H,4,12-15,17-19,21-25H2,1-3H3.
What are the key properties of N-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide?
N-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide has a molecular weight of 593.82 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 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)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 164571062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).