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

C30H33N5O5 — CID 139560831

IUPACethyl 2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(C(C)NC(=O)OC(C)(C)C)c2)nn2cccc12
InChIInChI=1S/C30H33N5O5/c1-6-39-25(36)18-21-11-7-8-14-23(21)32-28(37)26-24-15-10-16-35(24)34-27(33-26)22-13-9-12-20(17-22)19(2)31-29(38)40-30(3,4)5/h7-17,19H,6,18H2,1-5H3,(H,31,38)(H,32,37)
InChIKeyCAKJGXSQNFXBLG-UHFFFAOYSA-N
MW543.62 g/mol
LogP5.34
Rot. Bonds8

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

ethyl 2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate (PubChem CID 139560831) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
PubChem CID139560831
Molecular FormulaC30H33N5O5
Molecular Weight543.62 g/mol
Exact Mass543.25
IUPAC Nameethyl 2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(C(C)NC(=O)OC(C)(C)C)c2)nn2cccc12
InChIInChI=1S/C30H33N5O5/c1-6-39-25(36)18-21-11-7-8-14-23(21)32-28(37)26-24-15-10-16-35(24)34-27(33-26)22-13-9-12-20(17-22)19(2)31-29(38)40-30(3,4)5/h7-17,19H,6,18H2,1-5H3,(H,31,38)(H,32,37)
InChIKeyCAKJGXSQNFXBLG-UHFFFAOYSA-N
XLogP5.34
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate (CID 139560831) is ethyl 2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(C(C)NC(=O)OC(C)(C)C)c2)nn2cccc12.
What is the InChIKey of ethyl 2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The InChIKey is CAKJGXSQNFXBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-6-39-25(36)18-21-11-7-8-14-23(21)32-28(37)26-24-15-10-16-35(24)34-27(33-26)22-13-9-12-20(17-22)19(2)31-29(38)40-30(3,4)5/h7-17,19H,6,18H2,1-5H3,(H,31,38)(H,32,37).
What are the key properties of ethyl 2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate has a molecular weight of 543.62 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139560831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).