9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

C33H34FN7O3 — CID 167381133

IUPAC9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESCc1cccc2cccc(-c3ncc4c(N5CCCC6(C5)NC(=O)NC6=O)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C33H34FN7O3/c1-20-7-2-8-21-9-3-10-22(24(20)21)26-25(34)27-23(17-35-26)28(40-14-6-13-33(18-40)29(42)38-30(43)39-33)37-31(36-27)44-19-32-11-4-15-41(32)16-5-12-32/h2-3,7-10,17H,4-6,11-16,18-19H2,1H3,(H2,38,39,42,43)
InChIKeyOIXPQWLXFBCUJA-UHFFFAOYSA-N
MW595.68 g/mol
LogP4.48
Rot. Bonds5

About 9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 167381133) has the molecular formula C33H34FN7O3 and a molecular weight of 595.68 g/mol. Its IUPAC name is 9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
PubChem CID167381133
Molecular FormulaC33H34FN7O3
Molecular Weight595.68 g/mol
Exact Mass595.27
IUPAC Name9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESCc1cccc2cccc(-c3ncc4c(N5CCCC6(C5)NC(=O)NC6=O)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C33H34FN7O3/c1-20-7-2-8-21-9-3-10-22(24(20)21)26-25(34)27-23(17-35-26)28(40-14-6-13-33(18-40)29(42)38-30(43)39-33)37-31(36-27)44-19-32-11-4-15-41(32)16-5-12-32/h2-3,7-10,17H,4-6,11-16,18-19H2,1H3,(H2,38,39,42,43)
InChIKeyOIXPQWLXFBCUJA-UHFFFAOYSA-N
XLogP4.48
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.68
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 167381133) is 9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is Cc1cccc2cccc(-c3ncc4c(N5CCCC6(C5)NC(=O)NC6=O)nc(OCC56CCCN5CCC6)nc4c3F)c12.
What is the InChIKey of 9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is OIXPQWLXFBCUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O3/c1-20-7-2-8-21-9-3-10-22(24(20)21)26-25(34)27-23(17-35-26)28(40-14-6-13-33(18-40)29(42)38-30(43)39-33)37-31(36-27)44-19-32-11-4-15-41(32)16-5-12-32/h2-3,7-10,17H,4-6,11-16,18-19H2,1H3,(H2,38,39,42,43).
What are the key properties of 9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 595.68 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 167381133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).