2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

C25H25N7O4 — CID 142585004

IUPAC2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4ccn5nc[nH]c(=O)c45)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C25H25N7O4/c1-36-20-12-17(2-3-18(20)16-13-27-28-14-16)31-11-7-25(24(31)35)5-9-30(10-6-25)23(34)19-4-8-32-21(19)22(33)26-15-29-32/h2-4,8,12-15H,5-7,9-11H2,1H3,(H,27,28)(H,26,29,33)
InChIKeyWYUCXPQZCVKIJS-UHFFFAOYSA-N
MW487.52 g/mol
LogP2.08
Rot. Bonds4

About 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 142585004) has the molecular formula C25H25N7O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID142585004
Molecular FormulaC25H25N7O4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Name2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4ccn5nc[nH]c(=O)c45)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C25H25N7O4/c1-36-20-12-17(2-3-18(20)16-13-27-28-14-16)31-11-7-25(24(31)35)5-9-30(10-6-25)23(34)19-4-8-32-21(19)22(33)26-15-29-32/h2-4,8,12-15H,5-7,9-11H2,1H3,(H,27,28)(H,26,29,33)
InChIKeyWYUCXPQZCVKIJS-UHFFFAOYSA-N
XLogP2.08
TPSA128.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (CID 142585004) is 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is COc1cc(N2CCC3(CCN(C(=O)c4ccn5nc[nH]c(=O)c45)CC3)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is WYUCXPQZCVKIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O4/c1-36-20-12-17(2-3-18(20)16-13-27-28-14-16)31-11-7-25(24(31)35)5-9-30(10-6-25)23(34)19-4-8-32-21(19)22(33)26-15-29-32/h2-4,8,12-15H,5-7,9-11H2,1H3,(H,27,28)(H,26,29,33).
What are the key properties of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 487.52 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 142585004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).