1-[(5S)-9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one

C35H35ClF2N6O3 — CID 171828454

About 1-[(5S)-9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one

1-[(5S)-9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one (PubChem CID 171828454) has the molecular formula C35H35ClF2N6O3 and a molecular weight of 661.15 g/mol. Its IUPAC name is 1-[(5S)-9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(5S)-9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one
• PubChem CID: 171828454
• Molecular Formula: C35H35ClF2N6O3
• Molecular Weight: 661.15 g/mol
• Exact Mass: 660.24
• IUPAC Name: 1-[(5S)-9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C[C@]12CCOC2
• InChI: InChI=1S/C35H35ClF2N6O3/c1-2-27(45)44-14-13-42(19-35(44)11-15-46-20-35)32-25-17-39-30(24-8-3-6-22-7-4-9-26(36)28(22)24)29(38)31(25)40-33(41-32)47-21-34-10-5-12-43(34)18-23(37)16-34/h2-4,6-9,17,23H,1,5,10-16,18-21H2/t23-,34+,35+/m1/s1
• InChIKey: GHXNGAKTBDWMJM-ZJGPAOFZSA-N
• XLogP: 5.59
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.15
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[(5S)-9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one (CID 171828454) is 1-[(5S)-9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(5S)-9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(5S)-9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C[C@]12CCOC2.

What is the InChIKey of 1-[(5S)-9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one?

The InChIKey is GHXNGAKTBDWMJM-ZJGPAOFZSA-N. The full InChI is InChI=1S/C35H35ClF2N6O3/c1-2-27(45)44-14-13-42(19-35(44)11-15-46-20-35)32-25-17-39-30(24-8-3-6-22-7-4-9-26(36)28(22)24)29(38)31(25)40-33(41-32)47-21-34-10-5-12-43(34)18-23(37)16-34/h2-4,6-9,17,23H,1,5,10-16,18-21H2/t23-,34+,35+/m1/s1.

What are the key properties of 1-[(5S)-9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one?

1-[(5S)-9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one has a molecular weight of 661.15 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one is sourced from PubChem (CID 171828454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).