N-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

C33H40N6O3 — CID 169272487

IUPACN-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESCOc1cc(-c2cncc(O)c2)ccc1CN1CCN(c2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)nn2)CC1
InChIInChI=1S/C33H40N6O3/c1-42-30-14-25(27-13-28(40)19-34-18-27)2-3-26(30)20-38-6-8-39(9-7-38)31-5-4-29(36-37-31)32(41)35-21-33-15-22-10-23(16-33)12-24(11-22)17-33/h2-5,13-14,18-19,22-24,40H,6-12,15-17,20-21H2,1H3,(H,35,41)
InChIKeyVXABPRWUEFPOPQ-UHFFFAOYSA-N
MW568.72 g/mol
LogP4.52
Rot. Bonds8

About N-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

N-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 169272487) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
PubChem CID169272487
Molecular FormulaC33H40N6O3
Molecular Weight568.72 g/mol
Exact Mass568.32
IUPAC NameN-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESCOc1cc(-c2cncc(O)c2)ccc1CN1CCN(c2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)nn2)CC1
InChIInChI=1S/C33H40N6O3/c1-42-30-14-25(27-13-28(40)19-34-18-27)2-3-26(30)20-38-6-8-39(9-7-38)31-5-4-29(36-37-31)32(41)35-21-33-15-22-10-23(16-33)12-24(11-22)17-33/h2-5,13-14,18-19,22-24,40H,6-12,15-17,20-21H2,1H3,(H,35,41)
InChIKeyVXABPRWUEFPOPQ-UHFFFAOYSA-N
XLogP4.52
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169271876
6-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169270921
6-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169273156
N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271290
6-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 169273232
N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272710
N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272892
4-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271924
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271343
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-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271297
6-[4-[[4-(5-hydroxy-3-pyridinyl)naphthalen-1-yl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 178064757

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 169272487) is N-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is COc1cc(-c2cncc(O)c2)ccc1CN1CCN(c2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)nn2)CC1.
What is the InChIKey of N-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The InChIKey is VXABPRWUEFPOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3/c1-42-30-14-25(27-13-28(40)19-34-18-27)2-3-26(30)20-38-6-8-39(9-7-38)31-5-4-29(36-37-31)32(41)35-21-33-15-22-10-23(16-33)12-24(11-22)17-33/h2-5,13-14,18-19,22-24,40H,6-12,15-17,20-21H2,1H3,(H,35,41).
What are the key properties of N-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
N-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169272487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).