1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione

C39H46N6O4 — CID 59372607

IUPAC1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione
SMILESCOc1ccc(C(C)(C)C)c(C(=O)C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3NC3CCN(Cc4ccccc4)CC3)CC2)c1
InChIInChI=1S/C39H46N6O4/c1-39(2,3)33-16-15-31(49-4)25-32(33)36(46)38(48)44-23-21-43(22-24-44)34-26-40-45(30-13-9-6-10-14-30)37(47)35(34)41-29-17-19-42(20-18-29)27-28-11-7-5-8-12-28/h5-16,25-26,29,41H,17-24,27H2,1-4H3
InChIKeyHDAYOOMZTZRSRP-UHFFFAOYSA-N
MW662.84 g/mol
LogP5.15
Rot. Bonds9

About 1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione

1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione (PubChem CID 59372607) has the molecular formula C39H46N6O4 and a molecular weight of 662.84 g/mol. Its IUPAC name is 1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione
PubChem CID59372607
Molecular FormulaC39H46N6O4
Molecular Weight662.84 g/mol
Exact Mass662.36
IUPAC Name1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione
SMILESCOc1ccc(C(C)(C)C)c(C(=O)C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3NC3CCN(Cc4ccccc4)CC3)CC2)c1
InChIInChI=1S/C39H46N6O4/c1-39(2,3)33-16-15-31(49-4)25-32(33)36(46)38(48)44-23-21-43(22-24-44)34-26-40-45(30-13-9-6-10-14-30)37(47)35(34)41-29-17-19-42(20-18-29)27-28-11-7-5-8-12-28/h5-16,25-26,29,41H,17-24,27H2,1-4H3
InChIKeyHDAYOOMZTZRSRP-UHFFFAOYSA-N
XLogP5.15
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione with MolForge

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Related Compounds

methyl 2-[5-chloro-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36584336
4-chloro-5-[4-[2-(2,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 27772240
N-(1-benzylpiperidin-4-yl)-7-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine
CID 155533577
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43920566
5-[4-(furan-3-ylmethyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethoxy]-2-phenylpyridazin-3-one
CID 25015274
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151326
4-chloro-5-[4-[2-(4-ethylphenoxy)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26682056
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151325
4-(1-benzylpiperidin-4-yl)oxy-5-[4-[(4-methylcyclohex-2-en-1-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 25014606
N-(1-benzylpiperidin-4-yl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10310621

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione (CID 59372607) is 1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione is COc1ccc(C(C)(C)C)c(C(=O)C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3NC3CCN(Cc4ccccc4)CC3)CC2)c1.
What is the InChIKey of 1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione?
The InChIKey is HDAYOOMZTZRSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O4/c1-39(2,3)33-16-15-31(49-4)25-32(33)36(46)38(48)44-23-21-43(22-24-44)34-26-40-45(30-13-9-6-10-14-30)37(47)35(34)41-29-17-19-42(20-18-29)27-28-11-7-5-8-12-28/h5-16,25-26,29,41H,17-24,27H2,1-4H3.
What are the key properties of 1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione?
1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione has a molecular weight of 662.84 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(1-benzylpiperidin-4-yl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2-tert-butyl-5-methoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 59372607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).