tert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate

C29H37N3O5 — CID 101435495

IUPACtert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate
SMILESCOc1ccc(-c2nn(Cc3ccccc3)c(=O)cc2CCCCCNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C29H37N3O5/c1-29(2,3)37-28(34)30-17-11-7-10-14-22-19-26(33)32(20-21-12-8-6-9-13-21)31-27(22)23-15-16-24(35-4)25(18-23)36-5/h6,8-9,12-13,15-16,18-19H,7,10-11,14,17,20H2,1-5H3,(H,30,34)
InChIKeyDMXIOZKIQMIULR-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.21
Rot. Bonds11

About tert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate

tert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate (PubChem CID 101435495) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate
PubChem CID101435495
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Nametert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate
SMILESCOc1ccc(-c2nn(Cc3ccccc3)c(=O)cc2CCCCCNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C29H37N3O5/c1-29(2,3)37-28(34)30-17-11-7-10-14-22-19-26(33)32(20-21-12-8-6-9-13-21)31-27(22)23-15-16-24(35-4)25(18-23)36-5/h6,8-9,12-13,15-16,18-19H,7,10-11,14,17,20H2,1-5H3,(H,30,34)
InChIKeyDMXIOZKIQMIULR-UHFFFAOYSA-N
XLogP5.21
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate (CID 101435495) is tert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate is COc1ccc(-c2nn(Cc3ccccc3)c(=O)cc2CCCCCNC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate?
The InChIKey is DMXIOZKIQMIULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-29(2,3)37-28(34)30-17-11-7-10-14-22-19-26(33)32(20-21-12-8-6-9-13-21)31-27(22)23-15-16-24(35-4)25(18-23)36-5/h6,8-9,12-13,15-16,18-19H,7,10-11,14,17,20H2,1-5H3,(H,30,34).
What are the key properties of tert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate?
tert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate has a molecular weight of 507.63 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate is sourced from PubChem (CID 101435495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).