(5R)-9-[(3S)-7-fluoro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

C31H37F2N7O3 — CID 169145375

About (5R)-9-[(3S)-7-fluoro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

(5R)-9-[(3S)-7-fluoro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 169145375) has the molecular formula C31H37F2N7O3 and a molecular weight of 593.68 g/mol. Its IUPAC name is (5R)-9-[(3S)-7-fluoro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: (5R)-9-[(3S)-7-fluoro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 169145375
• Molecular Formula: C31H37F2N7O3
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.29
• IUPAC Name: (5R)-9-[(3S)-7-fluoro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
• SMILES: CN1Cc2c(nc(OC[C@@]34CCCN3CC(F)C4)nc2N2CCC[C@]3(C2)NC(=O)NC3=O)C[C@]12CCc1c(F)cccc12
• InChI: InChI=1S/C31H37F2N7O3/c1-38-16-21-24(14-31(38)10-7-20-22(31)5-2-6-23(20)33)34-28(43-18-29-8-3-12-40(29)15-19(32)13-29)35-25(21)39-11-4-9-30(17-39)26(41)36-27(42)37-30/h2,5-6,19H,3-4,7-18H2,1H3,(H2,36,37,41,42)/t19?,29-,30+,31-/m0/s1
• InChIKey: GVNPXKBLUVBCON-MPYYECRRSA-N
• XLogP: 2.58
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-9-[(3S)-7-fluoro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of (5R)-9-[(3S)-7-fluoro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 169145375) is (5R)-9-[(3S)-7-fluoro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for (5R)-9-[(3S)-7-fluoro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for (5R)-9-[(3S)-7-fluoro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is CN1Cc2c(nc(OC[C@@]34CCCN3CC(F)C4)nc2N2CCC[C@]3(C2)NC(=O)NC3=O)C[C@]12CCc1c(F)cccc12.

What is the InChIKey of (5R)-9-[(3S)-7-fluoro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is GVNPXKBLUVBCON-MPYYECRRSA-N. The full InChI is InChI=1S/C31H37F2N7O3/c1-38-16-21-24(14-31(38)10-7-20-22(31)5-2-6-23(20)33)34-28(43-18-29-8-3-12-40(29)15-19(32)13-29)35-25(21)39-11-4-9-30(17-39)26(41)36-27(42)37-30/h2,5-6,19H,3-4,7-18H2,1H3,(H2,36,37,41,42)/t19?,29-,30+,31-/m0/s1.

What are the key properties of (5R)-9-[(3S)-7-fluoro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

(5R)-9-[(3S)-7-fluoro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 593.68 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-9-[(3S)-7-fluoro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 169145375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).