tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate

C29H38N6O3 — CID 155390943

IUPACtert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCN(Cc2ccc(-c3cc(-c4ccccc4O)nnc3N)cc2)CC1
InChIInChI=1S/C29H38N6O3/c1-29(2,3)38-28(37)31-13-6-14-34-15-17-35(18-16-34)20-21-9-11-22(12-10-21)24-19-25(32-33-27(24)30)23-7-4-5-8-26(23)36/h4-5,7-12,19,36H,6,13-18,20H2,1-3H3,(H2,30,33)(H,31,37)
InChIKeyHLNXQBSYJOKPFS-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.13
Rot. Bonds8

About tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate

tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate (PubChem CID 155390943) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate
PubChem CID155390943
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC Nametert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCN(Cc2ccc(-c3cc(-c4ccccc4O)nnc3N)cc2)CC1
InChIInChI=1S/C29H38N6O3/c1-29(2,3)38-28(37)31-13-6-14-34-15-17-35(18-16-34)20-21-9-11-22(12-10-21)24-19-25(32-33-27(24)30)23-7-4-5-8-26(23)36/h4-5,7-12,19,36H,6,13-18,20H2,1-3H3,(H2,30,33)(H,31,37)
InChIKeyHLNXQBSYJOKPFS-UHFFFAOYSA-N
XLogP4.13
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate with MolForge

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Related Compounds

tert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate
CID 169132696
tert-butyl N-[3-[[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886823
tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate
CID 139545931
2-[6-amino-5-[4-[[4-(3-hydroxypropyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol
CID 146522870
2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate
CID 18430905
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
6-(2-hydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]pyridazine-3-carboxamide
CID 155402904
tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate
CID 15980224
carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate
CID 88677924
1-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]cyclopropane-1-carboxamide
CID 119901973
tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 53397861
4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-propan-2-ylbutanamide
CID 171638706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate (CID 155390943) is tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCN1CCN(Cc2ccc(-c3cc(-c4ccccc4O)nnc3N)cc2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate?
The InChIKey is HLNXQBSYJOKPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-29(2,3)38-28(37)31-13-6-14-34-15-17-35(18-16-34)20-21-9-11-22(12-10-21)24-19-25(32-33-27(24)30)23-7-4-5-8-26(23)36/h4-5,7-12,19,36H,6,13-18,20H2,1-3H3,(H2,30,33)(H,31,37).
What are the key properties of tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate has a molecular weight of 518.66 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 155390943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).