1-[4-(8-azaspiro[2.7]decan-2-yl)-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C30H26F3N5O2S — CID 129089228

IUPAC1-[4-(8-azaspiro[2.7]decan-2-yl)-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(C3CC34CCCCNCC4)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccsc3)nc12
InChIInChI=1S/C30H26F3N5O2S/c31-30(32,33)21-13-18(3-4-19(21)22-14-29(22)8-1-2-10-34-11-9-29)38-26-20(27(39)37-28(38)40)15-35-24-6-5-23(36-25(24)26)17-7-12-41-16-17/h3-7,12-13,15-16,22,34H,1-2,8-11,14H2,(H,37,39,40)
InChIKeyZDLGIRLQLSDKCR-UHFFFAOYSA-N
MW577.63 g/mol
LogP6.01
Rot. Bonds3

About 1-[4-(8-azaspiro[2.7]decan-2-yl)-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-[4-(8-azaspiro[2.7]decan-2-yl)-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 129089228) has the molecular formula C30H26F3N5O2S and a molecular weight of 577.63 g/mol. Its IUPAC name is 1-[4-(8-azaspiro[2.7]decan-2-yl)-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name1-[4-(8-azaspiro[2.7]decan-2-yl)-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID129089228
Molecular FormulaC30H26F3N5O2S
Molecular Weight577.63 g/mol
Exact Mass577.18
IUPAC Name1-[4-(8-azaspiro[2.7]decan-2-yl)-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(C3CC34CCCCNCC4)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccsc3)nc12
InChIInChI=1S/C30H26F3N5O2S/c31-30(32,33)21-13-18(3-4-19(21)22-14-29(22)8-1-2-10-34-11-9-29)38-26-20(27(39)37-28(38)40)15-35-24-6-5-23(36-25(24)26)17-7-12-41-16-17/h3-7,12-13,15-16,22,34H,1-2,8-11,14H2,(H,37,39,40)
InChIKeyZDLGIRLQLSDKCR-UHFFFAOYSA-N
XLogP6.01
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.63
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

US20250195508, Name TL5-139
CID 169174331
US20250195508, Name TL5-145
CID 169174361
(2E)-N-({7-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(2-thienyl)acrylamide
CID 42420024
9-(6-Methylsulfanylpyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438010
9-(6-Methylsulfanylpyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438264
9-Thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438540
[2,4-Dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
CID 86303122
1-[4-Piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 118328994
Disodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
CID 86303121
(2E)-N-{[3-methyl-7-(6-quinoxalinylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(2-thienyl)acrylamide
CID 42276787
N-({7-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(3-thienyl)acetamide
CID 42485573
[1-[4-(2-Cyanopropan-2-yl)phenyl]-2,4-dioxo-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
CID 86304197

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-azaspiro[2.7]decan-2-yl)-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 1-[4-(8-azaspiro[2.7]decan-2-yl)-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 129089228) is 1-[4-(8-azaspiro[2.7]decan-2-yl)-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 1-[4-(8-azaspiro[2.7]decan-2-yl)-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 1-[4-(8-azaspiro[2.7]decan-2-yl)-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc(C3CC34CCCCNCC4)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccsc3)nc12.
What is the InChIKey of 1-[4-(8-azaspiro[2.7]decan-2-yl)-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is ZDLGIRLQLSDKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O2S/c31-30(32,33)21-13-18(3-4-19(21)22-14-29(22)8-1-2-10-34-11-9-29)38-26-20(27(39)37-28(38)40)15-35-24-6-5-23(36-25(24)26)17-7-12-41-16-17/h3-7,12-13,15-16,22,34H,1-2,8-11,14H2,(H,37,39,40).
What are the key properties of 1-[4-(8-azaspiro[2.7]decan-2-yl)-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
1-[4-(8-azaspiro[2.7]decan-2-yl)-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 577.63 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-azaspiro[2.7]decan-2-yl)-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 129089228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).