tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate

C23H28N8O3 — CID 70983473

IUPACtert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)Nc1ccc(-c2nnc(-c3ccccn3)nn2)nc1
InChIInChI=1S/C23H28N8O3/c1-23(2,3)34-22(33)25-14-7-4-5-10-19(32)27-16-11-12-18(26-15-16)21-30-28-20(29-31-21)17-9-6-8-13-24-17/h6,8-9,11-13,15H,4-5,7,10,14H2,1-3H3,(H,25,33)(H,27,32)
InChIKeyYRQCBJHLXOMLGA-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.41
Rot. Bonds9

About tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate

tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate (PubChem CID 70983473) has the molecular formula C23H28N8O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate
PubChem CID70983473
Molecular FormulaC23H28N8O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Nametert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)Nc1ccc(-c2nnc(-c3ccccn3)nn2)nc1
InChIInChI=1S/C23H28N8O3/c1-23(2,3)34-22(33)25-14-7-4-5-10-19(32)27-16-11-12-18(26-15-16)21-30-28-20(29-31-21)17-9-6-8-13-24-17/h6,8-9,11-13,15H,4-5,7,10,14H2,1-3H3,(H,25,33)(H,27,32)
InChIKeyYRQCBJHLXOMLGA-UHFFFAOYSA-N
XLogP3.41
TPSA144.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate
CID 70983411
[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamic acid
CID 71015587
8-amino-N-[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]octanamide
CID 169281528
N-[6-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]butanamide
CID 70982624
tert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate
CID 75537481
tert-butyl N-[3-[4-[[2-(2-methoxyphenoxy)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919901
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tripyridin-2-ylphosphanium
CID 159133812
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
tert-butyl N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]carbamate
CID 54277213
tert-butyl N-[4-[(2-methyl-3-pyridinyl)amino]-4-oxobutyl]carbamate
CID 79042869
tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 58185123
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate
CID 176549664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate (CID 70983473) is tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCC(=O)Nc1ccc(-c2nnc(-c3ccccn3)nn2)nc1.
What is the InChIKey of tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate?
The InChIKey is YRQCBJHLXOMLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O3/c1-23(2,3)34-22(33)25-14-7-4-5-10-19(32)27-16-11-12-18(26-15-16)21-30-28-20(29-31-21)17-9-6-8-13-24-17/h6,8-9,11-13,15H,4-5,7,10,14H2,1-3H3,(H,25,33)(H,27,32).
What are the key properties of tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate?
tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate has a molecular weight of 464.53 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate is sourced from PubChem (CID 70983473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).