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

C34H36FN7O3 — CID 164534897

IUPAC9-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESCCc1cccc2cccc(-c3ncc4c(N5CCCC6(C5)NC(=O)NC6=O)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C34H36FN7O3/c1-2-21-8-3-9-22-10-4-11-23(25(21)22)27-26(35)28-24(18-36-27)29(41-15-7-14-34(19-41)30(43)39-31(44)40-34)38-32(37-28)45-20-33-12-5-16-42(33)17-6-13-33/h3-4,8-11,18H,2,5-7,12-17,19-20H2,1H3,(H2,39,40,43,44)
InChIKeyBYNTUVPELWCCGS-UHFFFAOYSA-N
MW609.71 g/mol
LogP4.73
Rot. Bonds6

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

9-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 164534897) has the molecular formula C34H36FN7O3 and a molecular weight of 609.71 g/mol. Its IUPAC name is 9-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name9-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
PubChem CID164534897
Molecular FormulaC34H36FN7O3
Molecular Weight609.71 g/mol
Exact Mass609.29
IUPAC Name9-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESCCc1cccc2cccc(-c3ncc4c(N5CCCC6(C5)NC(=O)NC6=O)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C34H36FN7O3/c1-2-21-8-3-9-22-10-4-11-23(25(21)22)27-26(35)28-24(18-36-27)29(41-15-7-14-34(19-41)30(43)39-31(44)40-34)38-32(37-28)45-20-33-12-5-16-42(33)17-6-13-33/h3-4,8-11,18H,2,5-7,12-17,19-20H2,1H3,(H2,39,40,43,44)
InChIKeyBYNTUVPELWCCGS-UHFFFAOYSA-N
XLogP4.73
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.71
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)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-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 9-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 164534897) is 9-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 9-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 9-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is CCc1cccc2cccc(-c3ncc4c(N5CCCC6(C5)NC(=O)NC6=O)nc(OCC56CCCN5CCC6)nc4c3F)c12.
What is the InChIKey of 9-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is BYNTUVPELWCCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O3/c1-2-21-8-3-9-22-10-4-11-23(25(21)22)27-26(35)28-24(18-36-27)29(41-15-7-14-34(19-41)30(43)39-31(44)40-34)38-32(37-28)45-20-33-12-5-16-42(33)17-6-13-33/h3-4,8-11,18H,2,5-7,12-17,19-20H2,1H3,(H2,39,40,43,44).
What are the key properties of 9-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
9-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 609.71 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 164534897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).