ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane

C36H47N5O5 — CID 146237380

IUPACethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane
SMILESCCCCCC.CCOC(=O)Cc1cccc(C)c1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)nn2cccc12
InChIInChI=1S/C30H33N5O5.C6H14/c1-6-39-24(36)17-21-12-7-10-19(2)25(21)33-28(37)26-23-14-9-15-35(23)34-27(32-26)22-13-8-11-20(16-22)18-31-29(38)40-30(3,4)5;1-3-5-6-4-2/h7-16H,6,17-18H2,1-5H3,(H,31,38)(H,33,37);3-6H2,1-2H3
InChIKeyWLAHNGWVGZAVPT-UHFFFAOYSA-N
MW629.80 g/mol
LogP7.67
Rot. Bonds11

About ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane

ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane (PubChem CID 146237380) has the molecular formula C36H47N5O5 and a molecular weight of 629.80 g/mol. Its IUPAC name is ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane.

Molecular Properties

Compound Nameethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane
PubChem CID146237380
Molecular FormulaC36H47N5O5
Molecular Weight629.80 g/mol
Exact Mass629.36
IUPAC Nameethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane
SMILESCCCCCC.CCOC(=O)Cc1cccc(C)c1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)nn2cccc12
InChIInChI=1S/C30H33N5O5.C6H14/c1-6-39-24(36)17-21-12-7-10-19(2)25(21)33-28(37)26-23-14-9-15-35(23)34-27(32-26)22-13-8-11-20(16-22)18-31-29(38)40-30(3,4)5;1-3-5-6-4-2/h7-16H,6,17-18H2,1-5H3,(H,31,38)(H,33,37);3-6H2,1-2H3
InChIKeyWLAHNGWVGZAVPT-UHFFFAOYSA-N
XLogP7.67
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane?
The IUPAC name of ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane (CID 146237380) is ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane.
What is the SMILES notation for ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane?
The canonical SMILES for ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane is CCCCCC.CCOC(=O)Cc1cccc(C)c1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)nn2cccc12.
What is the InChIKey of ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane?
The InChIKey is WLAHNGWVGZAVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5.C6H14/c1-6-39-24(36)17-21-12-7-10-19(2)25(21)33-28(37)26-23-14-9-15-35(23)34-27(32-26)22-13-8-11-20(16-22)18-31-29(38)40-30(3,4)5;1-3-5-6-4-2/h7-16H,6,17-18H2,1-5H3,(H,31,38)(H,33,37);3-6H2,1-2H3.
What are the key properties of ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane?
ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane has a molecular weight of 629.80 g/mol, XLogP of 7.67, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hexane is sourced from PubChem (CID 146237380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).