(3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol

C29H37FN4O4 — CID 171640826

IUPAC(3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol
SMILESC[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@]2(CCc4ccc(O)cc42)C3)C1
InChIInChI=1S/C29H37FN4O4/c1-27(36)7-2-10-33(17-27)25-22-16-38-29(9-6-19-4-5-21(35)12-23(19)29)14-24(22)31-26(32-25)37-18-28-8-3-11-34(28)15-20(30)13-28/h4-5,12,20,35-36H,2-3,6-11,13-18H2,1H3/t20-,27-,28+,29-/m1/s1
InChIKeyIJCYGFMNJQVFJZ-ZNUCZVIJSA-N
MW524.64 g/mol
LogP3.40
Rot. Bonds4

About (3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol

(3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol (PubChem CID 171640826) has the molecular formula C29H37FN4O4 and a molecular weight of 524.64 g/mol. Its IUPAC name is (3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol.

Molecular Properties

Compound Name(3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol
PubChem CID171640826
Molecular FormulaC29H37FN4O4
Molecular Weight524.64 g/mol
Exact Mass524.28
IUPAC Name(3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol
SMILESC[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@]2(CCc4ccc(O)cc42)C3)C1
InChIInChI=1S/C29H37FN4O4/c1-27(36)7-2-10-33(17-27)25-22-16-38-29(9-6-19-4-5-21(35)12-23(19)29)14-24(22)31-26(32-25)37-18-28-8-3-11-34(28)15-20(30)13-28/h4-5,12,20,35-36H,2-3,6-11,13-18H2,1H3/t20-,27-,28+,29-/m1/s1
InChIKeyIJCYGFMNJQVFJZ-ZNUCZVIJSA-N
XLogP3.40
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol?
The IUPAC name of (3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol (CID 171640826) is (3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol.
What is the SMILES notation for (3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol?
The canonical SMILES for (3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol is C[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@]2(CCc4ccc(O)cc42)C3)C1.
What is the InChIKey of (3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol?
The InChIKey is IJCYGFMNJQVFJZ-ZNUCZVIJSA-N. The full InChI is InChI=1S/C29H37FN4O4/c1-27(36)7-2-10-33(17-27)25-22-16-38-29(9-6-19-4-5-21(35)12-23(19)29)14-24(22)31-26(32-25)37-18-28-8-3-11-34(28)15-20(30)13-28/h4-5,12,20,35-36H,2-3,6-11,13-18H2,1H3/t20-,27-,28+,29-/m1/s1.
What are the key properties of (3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol?
(3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol has a molecular weight of 524.64 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol is sourced from PubChem (CID 171640826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).