tert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate

C23H29ClN6O3 — CID 88762237

IUPACtert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate
SMILESCc1cc(NC2=C3C(=O)CN=NC3=CN(Cl)C2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H29ClN6O3/c1-15-11-16(26-17-13-30(24)14-18-21(17)20(31)12-25-27-18)5-6-19(15)28-7-9-29(10-8-28)22(32)33-23(2,3)4/h5-6,11,14,26H,7-10,12-13H2,1-4H3
InChIKeySRMNIFYJBPVOML-UHFFFAOYSA-N
MW472.98 g/mol
LogP4.06
Rot. Bonds3

About tert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate (PubChem CID 88762237) has the molecular formula C23H29ClN6O3 and a molecular weight of 472.98 g/mol. Its IUPAC name is tert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate
PubChem CID88762237
Molecular FormulaC23H29ClN6O3
Molecular Weight472.98 g/mol
Exact Mass472.20
IUPAC Nametert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate
SMILESCc1cc(NC2=C3C(=O)CN=NC3=CN(Cl)C2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H29ClN6O3/c1-15-11-16(26-17-13-30(24)14-18-21(17)20(31)12-25-27-18)5-6-19(15)28-7-9-29(10-8-28)22(32)33-23(2,3)4/h5-6,11,14,26H,7-10,12-13H2,1-4H3
InChIKeySRMNIFYJBPVOML-UHFFFAOYSA-N
XLogP4.06
TPSA89.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
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tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate
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tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 122632123
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CID 164918124
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CID 155937830
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CID 143735501
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
CID 122624151
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
3-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cinnoline-8-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate (CID 88762237) is tert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate is Cc1cc(NC2=C3C(=O)CN=NC3=CN(Cl)C2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate?
The InChIKey is SRMNIFYJBPVOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O3/c1-15-11-16(26-17-13-30(24)14-18-21(17)20(31)12-25-27-18)5-6-19(15)28-7-9-29(10-8-28)22(32)33-23(2,3)4/h5-6,11,14,26H,7-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate has a molecular weight of 472.98 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 88762237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).