2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C25H33N7O4 — CID 137128144

IUPAC2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC1CN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC2CC(COC(C)(C)C)C(=O)N12
InChIInChI=1S/C25H33N7O4/c1-6-17-12-29(13-18-10-16(22(34)31(17)18)14-36-25(3,4)5)23(35)19-11-26-32(15(19)2)24-27-21(33)20-8-7-9-30(20)28-24/h7-9,11,16-18H,6,10,12-14H2,1-5H3,(H,27,28,33)
InChIKeyQNAORJZAJAIIKF-UHFFFAOYSA-N
MW495.58 g/mol
LogP1.78
Rot. Bonds5

About 2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137128144) has the molecular formula C25H33N7O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137128144
Molecular FormulaC25H33N7O4
Molecular Weight495.58 g/mol
Exact Mass495.26
IUPAC Name2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC1CN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC2CC(COC(C)(C)C)C(=O)N12
InChIInChI=1S/C25H33N7O4/c1-6-17-12-29(13-18-10-16(22(34)31(17)18)14-36-25(3,4)5)23(35)19-11-26-32(15(19)2)24-27-21(33)20-8-7-9-30(20)28-24/h7-9,11,16-18H,6,10,12-14H2,1-5H3,(H,27,28,33)
InChIKeyQNAORJZAJAIIKF-UHFFFAOYSA-N
XLogP1.78
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137128144) is 2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CCC1CN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC2CC(COC(C)(C)C)C(=O)N12.
What is the InChIKey of 2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is QNAORJZAJAIIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O4/c1-6-17-12-29(13-18-10-16(22(34)31(17)18)14-36-25(3,4)5)23(35)19-11-26-32(15(19)2)24-27-21(33)20-8-7-9-30(20)28-24/h7-9,11,16-18H,6,10,12-14H2,1-5H3,(H,27,28,33).
What are the key properties of 2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 495.58 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-ethyl-7-[(2-methylpropan-2-yl)oxymethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137128144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).