9-[7-[8-(difluoromethyl)naphthalen-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

C33H32F3N7O3 — CID 167380975

IUPAC9-[7-[8-(difluoromethyl)naphthalen-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
SMILESO=C1NC(=O)C2(CCCN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cccc6cccc(C(F)F)c56)ncc34)C2)N1
InChIInChI=1S/C33H32F3N7O3/c34-24-25(20-8-1-6-19-7-2-9-21(23(19)20)27(35)36)37-16-22-26(24)38-31(46-18-32-10-3-14-43(32)15-4-11-32)39-28(22)42-13-5-12-33(17-42)29(44)40-30(45)41-33/h1-2,6-9,16,27H,3-5,10-15,17-18H2,(H2,40,41,44,45)
InChIKeyITWXAMQLHAZFEA-UHFFFAOYSA-N
MW631.66 g/mol
LogP5.11
Rot. Bonds6

About 9-[7-[8-(difluoromethyl)naphthalen-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-(difluoromethyl)naphthalen-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 167380975) has the molecular formula C33H32F3N7O3 and a molecular weight of 631.66 g/mol. Its IUPAC name is 9-[7-[8-(difluoromethyl)naphthalen-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-(difluoromethyl)naphthalen-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 CID167380975
Molecular FormulaC33H32F3N7O3
Molecular Weight631.66 g/mol
Exact Mass631.25
IUPAC Name9-[7-[8-(difluoromethyl)naphthalen-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
SMILESO=C1NC(=O)C2(CCCN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cccc6cccc(C(F)F)c56)ncc34)C2)N1
InChIInChI=1S/C33H32F3N7O3/c34-24-25(20-8-1-6-19-7-2-9-21(23(19)20)27(35)36)37-16-22-26(24)38-31(46-18-32-10-3-14-43(32)15-4-11-32)39-28(22)42-13-5-12-33(17-42)29(44)40-30(45)41-33/h1-2,6-9,16,27H,3-5,10-15,17-18H2,(H2,40,41,44,45)
InChIKeyITWXAMQLHAZFEA-UHFFFAOYSA-N
XLogP5.11
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[7-[8-(difluoromethyl)naphthalen-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-(difluoromethyl)naphthalen-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-(difluoromethyl)naphthalen-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 167380975) is 9-[7-[8-(difluoromethyl)naphthalen-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-(difluoromethyl)naphthalen-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-(difluoromethyl)naphthalen-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 O=C1NC(=O)C2(CCCN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cccc6cccc(C(F)F)c56)ncc34)C2)N1.
What is the InChIKey of 9-[7-[8-(difluoromethyl)naphthalen-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 ITWXAMQLHAZFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O3/c34-24-25(20-8-1-6-19-7-2-9-21(23(19)20)27(35)36)37-16-22-26(24)38-31(46-18-32-10-3-14-43(32)15-4-11-32)39-28(22)42-13-5-12-33(17-42)29(44)40-30(45)41-33/h1-2,6-9,16,27H,3-5,10-15,17-18H2,(H2,40,41,44,45).
What are the key properties of 9-[7-[8-(difluoromethyl)naphthalen-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-(difluoromethyl)naphthalen-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 631.66 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[7-[8-(difluoromethyl)naphthalen-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 167380975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).