(5R)-9-[(3S)-4,7-difluoro-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

C31H36F3N7O3 — CID 169145401

IUPAC(5R)-9-[(3S)-4,7-difluoro-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
SMILESCN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCC[C@]3(C2)NC(=O)NC3=O)C[C@]12CCc1c(F)ccc(F)c12
InChIInChI=1S/C31H36F3N7O3/c1-39-15-20-23(13-31(39)9-6-19-21(33)4-5-22(34)24(19)31)35-28(44-17-29-7-2-11-41(29)14-18(32)12-29)36-25(20)40-10-3-8-30(16-40)26(42)37-27(43)38-30/h4-5,18H,2-3,6-17H2,1H3,(H2,37,38,42,43)/t18-,29+,30-,31+/m1/s1
InChIKeyQRSGQJFXSDYYOH-ILQBDXEUSA-N
MW611.67 g/mol
LogP2.72
Rot. Bonds4

About (5R)-9-[(3S)-4,7-difluoro-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)-4,7-difluoro-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 169145401) has the molecular formula C31H36F3N7O3 and a molecular weight of 611.67 g/mol. Its IUPAC name is (5R)-9-[(3S)-4,7-difluoro-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)-4,7-difluoro-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 CID169145401
Molecular FormulaC31H36F3N7O3
Molecular Weight611.67 g/mol
Exact Mass611.28
IUPAC Name(5R)-9-[(3S)-4,7-difluoro-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
SMILESCN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCC[C@]3(C2)NC(=O)NC3=O)C[C@]12CCc1c(F)ccc(F)c12
InChIInChI=1S/C31H36F3N7O3/c1-39-15-20-23(13-31(39)9-6-19-21(33)4-5-22(34)24(19)31)35-28(44-17-29-7-2-11-41(29)14-18(32)12-29)36-25(20)40-10-3-8-30(16-40)26(42)37-27(43)38-30/h4-5,18H,2-3,6-17H2,1H3,(H2,37,38,42,43)/t18-,29+,30-,31+/m1/s1
InChIKeyQRSGQJFXSDYYOH-ILQBDXEUSA-N
XLogP2.72
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.67
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R)-9-[(3S)-4,7-difluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-[(3S)-4,7-difluoro-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)-4,7-difluoro-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 169145401) is (5R)-9-[(3S)-4,7-difluoro-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)-4,7-difluoro-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)-4,7-difluoro-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@]12CCc1c(F)ccc(F)c12.
What is the InChIKey of (5R)-9-[(3S)-4,7-difluoro-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 QRSGQJFXSDYYOH-ILQBDXEUSA-N. The full InChI is InChI=1S/C31H36F3N7O3/c1-39-15-20-23(13-31(39)9-6-19-21(33)4-5-22(34)24(19)31)35-28(44-17-29-7-2-11-41(29)14-18(32)12-29)36-25(20)40-10-3-8-30(16-40)26(42)37-27(43)38-30/h4-5,18H,2-3,6-17H2,1H3,(H2,37,38,42,43)/t18-,29+,30-,31+/m1/s1.
What are the key properties of (5R)-9-[(3S)-4,7-difluoro-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)-4,7-difluoro-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 611.67 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-[(3S)-4,7-difluoro-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 169145401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).