8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one

C25H29F3N4O4 — CID 77179965

IUPAC8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one
SMILESCCOCC1CCN(C(=O)C2C=C3C(=NC(=O)c4cnn(C5CCOCC5)c43)C=C2C(F)(F)F)CC1
InChIInChI=1S/C25H29F3N4O4/c1-2-35-14-15-3-7-31(8-4-15)24(34)17-11-18-21(12-20(17)25(26,27)28)30-23(33)19-13-29-32(22(18)19)16-5-9-36-10-6-16/h11-13,15-17H,2-10,14H2,1H3
InChIKeyMVMAKRAIAXZNDK-UHFFFAOYSA-N
MW506.53 g/mol
LogP3.61
Rot. Bonds5

About 8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one

8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 77179965) has the molecular formula C25H29F3N4O4 and a molecular weight of 506.53 g/mol. Its IUPAC name is 8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID77179965
Molecular FormulaC25H29F3N4O4
Molecular Weight506.53 g/mol
Exact Mass506.21
IUPAC Name8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one
SMILESCCOCC1CCN(C(=O)C2C=C3C(=NC(=O)c4cnn(C5CCOCC5)c43)C=C2C(F)(F)F)CC1
InChIInChI=1S/C25H29F3N4O4/c1-2-35-14-15-3-7-31(8-4-15)24(34)17-11-18-21(12-20(17)25(26,27)28)30-23(33)19-13-29-32(22(18)19)16-5-9-36-10-6-16/h11-13,15-17H,2-10,14H2,1H3
InChIKeyMVMAKRAIAXZNDK-UHFFFAOYSA-N
XLogP3.61
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of 8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one (CID 77179965) is 8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one is CCOCC1CCN(C(=O)C2C=C3C(=NC(=O)c4cnn(C5CCOCC5)c43)C=C2C(F)(F)F)CC1.
What is the InChIKey of 8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is MVMAKRAIAXZNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4/c1-2-35-14-15-3-7-31(8-4-15)24(34)17-11-18-21(12-20(17)25(26,27)28)30-23(33)19-13-29-32(22(18)19)16-5-9-36-10-6-16/h11-13,15-17H,2-10,14H2,1H3.
What are the key properties of 8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one?
8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 506.53 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 77179965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).