benzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide

C29H31N7O2 — CID 177174729

IUPACbenzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(-c2cnc3c(c2)NCC(CNCCc2ccc(C#N)cc2)O3)cn1.c1ccccc1
InChIInChI=1S/C23H25N7O2.C6H6/c1-25-22(31)15-30-14-19(11-29-30)18-8-21-23(28-10-18)32-20(13-27-21)12-26-7-6-16-2-4-17(9-24)5-3-16;1-2-4-6-5-3-1/h2-5,8,10-11,14,20,26-27H,6-7,12-13,15H2,1H3,(H,25,31);1-6H
InChIKeyNQGUBQLUNZDTEB-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.25
Rot. Bonds8

About benzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide

benzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide (PubChem CID 177174729) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is benzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Namebenzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide
PubChem CID177174729
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Namebenzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(-c2cnc3c(c2)NCC(CNCCc2ccc(C#N)cc2)O3)cn1.c1ccccc1
InChIInChI=1S/C23H25N7O2.C6H6/c1-25-22(31)15-30-14-19(11-29-30)18-8-21-23(28-10-18)32-20(13-27-21)12-26-7-6-16-2-4-17(9-24)5-3-16;1-2-4-6-5-3-1/h2-5,8,10-11,14,20,26-27H,6-7,12-13,15H2,1H3,(H,25,31);1-6H
InChIKeyNQGUBQLUNZDTEB-UHFFFAOYSA-N
XLogP3.25
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 benzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide?
The IUPAC name of benzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide (CID 177174729) is benzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide.
What is the SMILES notation for benzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide?
The canonical SMILES for benzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(-c2cnc3c(c2)NCC(CNCCc2ccc(C#N)cc2)O3)cn1.c1ccccc1.
What is the InChIKey of benzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide?
The InChIKey is NQGUBQLUNZDTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2.C6H6/c1-25-22(31)15-30-14-19(11-29-30)18-8-21-23(28-10-18)32-20(13-27-21)12-26-7-6-16-2-4-17(9-24)5-3-16;1-2-4-6-5-3-1/h2-5,8,10-11,14,20,26-27H,6-7,12-13,15H2,1H3,(H,25,31);1-6H.
What are the key properties of benzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide?
benzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 509.61 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 177174729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).