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

C33H35N5O3 — CID 176991794

IUPACbenzene;4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-2-hydroxy-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(-c2cnc3c(c2)NCC(CNCCc2ccc(C#N)cc2)O3)cc1O.c1ccccc1
InChIInChI=1S/C27H29N5O3.C6H6/c1-17(2)32-26(34)23-8-7-20(12-25(23)33)21-11-24-27(31-14-21)35-22(16-30-24)15-29-10-9-18-3-5-19(13-28)6-4-18;1-2-4-6-5-3-1/h3-8,11-12,14,17,22,29-30,33H,9-10,15-16H2,1-2H3,(H,32,34);1-6H
InChIKeyXMYBGFLFBWKHQG-UHFFFAOYSA-N
MW549.68 g/mol
LogP5.16
Rot. Bonds8

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

benzene;4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-2-hydroxy-N-propan-2-ylbenzamide (PubChem CID 176991794) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is benzene;4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-2-hydroxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound Namebenzene;4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-2-hydroxy-N-propan-2-ylbenzamide
PubChem CID176991794
Molecular FormulaC33H35N5O3
Molecular Weight549.68 g/mol
Exact Mass549.27
IUPAC Namebenzene;4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-2-hydroxy-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(-c2cnc3c(c2)NCC(CNCCc2ccc(C#N)cc2)O3)cc1O.c1ccccc1
InChIInChI=1S/C27H29N5O3.C6H6/c1-17(2)32-26(34)23-8-7-20(12-25(23)33)21-11-24-27(31-14-21)35-22(16-30-24)15-29-10-9-18-3-5-19(13-28)6-4-18;1-2-4-6-5-3-1/h3-8,11-12,14,17,22,29-30,33H,9-10,15-16H2,1-2H3,(H,32,34);1-6H
InChIKeyXMYBGFLFBWKHQG-UHFFFAOYSA-N
XLogP5.16
TPSA119.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzene;4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-2-hydroxy-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-2-hydroxy-N-propan-2-ylbenzamide?
The IUPAC name of benzene;4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-2-hydroxy-N-propan-2-ylbenzamide (CID 176991794) is benzene;4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-2-hydroxy-N-propan-2-ylbenzamide.
What is the SMILES notation for benzene;4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-2-hydroxy-N-propan-2-ylbenzamide?
The canonical SMILES for benzene;4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-2-hydroxy-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(-c2cnc3c(c2)NCC(CNCCc2ccc(C#N)cc2)O3)cc1O.c1ccccc1.
What is the InChIKey of benzene;4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-2-hydroxy-N-propan-2-ylbenzamide?
The InChIKey is XMYBGFLFBWKHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3.C6H6/c1-17(2)32-26(34)23-8-7-20(12-25(23)33)21-11-24-27(31-14-21)35-22(16-30-24)15-29-10-9-18-3-5-19(13-28)6-4-18;1-2-4-6-5-3-1/h3-8,11-12,14,17,22,29-30,33H,9-10,15-16H2,1-2H3,(H,32,34);1-6H.
What are the key properties of benzene;4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-2-hydroxy-N-propan-2-ylbenzamide?
benzene;4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-2-hydroxy-N-propan-2-ylbenzamide has a molecular weight of 549.68 g/mol, XLogP of 5.16, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-2-hydroxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 176991794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).