(5R)-9-[(3S)-2'-[[(2R,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

C31H38FN7O3 — CID 170223962

About (5R)-9-[(3S)-2'-[[(2R,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)-2'-[[(2R,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 170223962) has the molecular formula C31H38FN7O3 and a molecular weight of 575.69 g/mol. Its IUPAC name is (5R)-9-[(3S)-2'-[[(2R,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)-2'-[[(2R,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: 170223962
• Molecular Formula: C31H38FN7O3
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.30
• IUPAC Name: (5R)-9-[(3S)-2'-[[(2R,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@@]34CCCN3C[C@H](F)C4)nc2N2CCC[C@]3(C2)NC(=O)NC3=O)C[C@]12CCc1ccccc12
• InChI: InChI=1S/C31H38FN7O3/c1-37-17-22-24(15-31(37)11-8-20-6-2-3-7-23(20)31)33-28(42-19-29-9-4-13-39(29)16-21(32)14-29)34-25(22)38-12-5-10-30(18-38)26(40)35-27(41)36-30/h2-3,6-7,21H,4-5,8-19H2,1H3,(H2,35,36,40,41)/t21-,29+,30-,31+/m1/s1
• InChIKey: APRAIRRHUOGWLI-LFNCFOKDSA-N
• XLogP: 2.44
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	2.44
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)-2'-[[(2R,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)-2'-[[(2R,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 170223962) is (5R)-9-[(3S)-2'-[[(2R,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)-2'-[[(2R,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)-2'-[[(2R,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@@]34CCCN3C[C@H](F)C4)nc2N2CCC[C@]3(C2)NC(=O)NC3=O)C[C@]12CCc1ccccc12.

What is the InChIKey of (5R)-9-[(3S)-2'-[[(2R,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 APRAIRRHUOGWLI-LFNCFOKDSA-N. The full InChI is InChI=1S/C31H38FN7O3/c1-37-17-22-24(15-31(37)11-8-20-6-2-3-7-23(20)31)33-28(42-19-29-9-4-13-39(29)16-21(32)14-29)34-25(22)38-12-5-10-30(18-38)26(40)35-27(41)36-30/h2-3,6-7,21H,4-5,8-19H2,1H3,(H2,35,36,40,41)/t21-,29+,30-,31+/m1/s1.

What are the key properties of (5R)-9-[(3S)-2'-[[(2R,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)-2'-[[(2R,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 575.69 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-9-[(3S)-2'-[[(2R,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 170223962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).