(5R)-9-[(3S)-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]-4-hydroxy-1,3,9-triazaspiro[4.5]decan-2-one

C31H40FN7O3 — CID 169145586

About (5R)-9-[(3S)-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]-4-hydroxy-1,3,9-triazaspiro[4.5]decan-2-one

(5R)-9-[(3S)-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]-4-hydroxy-1,3,9-triazaspiro[4.5]decan-2-one (PubChem CID 169145586) has the molecular formula C31H40FN7O3 and a molecular weight of 577.71 g/mol. Its IUPAC name is (5R)-9-[(3S)-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]-4-hydroxy-1,3,9-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: (5R)-9-[(3S)-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]-4-hydroxy-1,3,9-triazaspiro[4.5]decan-2-one
• PubChem CID: 169145586
• Molecular Formula: C31H40FN7O3
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.32
• IUPAC Name: (5R)-9-[(3S)-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]-4-hydroxy-1,3,9-triazaspiro[4.5]decan-2-one
• SMILES: CN1Cc2c(nc(OC[C@@]34CCCN3CC(F)C4)nc2N2CCC[C@]3(C2)NC(=O)NC3O)C[C@]12CCc1ccccc12
• InChI: InChI=1S/C31H40FN7O3/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/h2-3,6-7,21,26,40H,4-5,8-19H2,1H3,(H2,35,36,41)/t21?,26?,29-,30+,31-/m0/s1
• InChIKey: IUEGJGPTUSQMJN-IHGWEDMRSA-N
• XLogP: 2.23
• TPSA: 106.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R)-9-[(3S)-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]-4-hydroxy-1,3,9-triazaspiro[4.5]decan-2-one?

The IUPAC name of (5R)-9-[(3S)-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]-4-hydroxy-1,3,9-triazaspiro[4.5]decan-2-one (CID 169145586) is (5R)-9-[(3S)-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]-4-hydroxy-1,3,9-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for (5R)-9-[(3S)-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]-4-hydroxy-1,3,9-triazaspiro[4.5]decan-2-one?

The canonical SMILES for (5R)-9-[(3S)-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]-4-hydroxy-1,3,9-triazaspiro[4.5]decan-2-one is CN1Cc2c(nc(OC[C@@]34CCCN3CC(F)C4)nc2N2CCC[C@]3(C2)NC(=O)NC3O)C[C@]12CCc1ccccc12.

What is the InChIKey of (5R)-9-[(3S)-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]-4-hydroxy-1,3,9-triazaspiro[4.5]decan-2-one?

The InChIKey is IUEGJGPTUSQMJN-IHGWEDMRSA-N. The full InChI is InChI=1S/C31H40FN7O3/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/h2-3,6-7,21,26,40H,4-5,8-19H2,1H3,(H2,35,36,41)/t21?,26?,29-,30+,31-/m0/s1.

What are the key properties of (5R)-9-[(3S)-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]-4-hydroxy-1,3,9-triazaspiro[4.5]decan-2-one?

(5R)-9-[(3S)-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]-4-hydroxy-1,3,9-triazaspiro[4.5]decan-2-one has a molecular weight of 577.71 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-9-[(3S)-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]-4-hydroxy-1,3,9-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 169145586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).