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

C29H36ClFN4O3 — CID 169145662

IUPAC(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-ol
SMILESC[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)C1
InChIInChI=1S/C29H36ClFN4O3/c1-27(36)8-3-11-34(17-27)25-21-16-38-29(10-7-20-22(29)5-2-6-23(20)30)14-24(21)32-26(33-25)37-18-28-9-4-12-35(28)15-19(31)13-28/h2,5-6,19,36H,3-4,7-18H2,1H3/t19-,27-,28+,29?/m1/s1
InChIKeyUYQOVSNKSWIGAI-SXIBUZRUSA-N
MW543.08 g/mol
LogP4.35
Rot. Bonds4

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

(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-ol (PubChem CID 169145662) has the molecular formula C29H36ClFN4O3 and a molecular weight of 543.08 g/mol. Its IUPAC name is (3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-ol
PubChem CID169145662
Molecular FormulaC29H36ClFN4O3
Molecular Weight543.08 g/mol
Exact Mass542.25
IUPAC Name(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-ol
SMILESC[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)C1
InChIInChI=1S/C29H36ClFN4O3/c1-27(36)8-3-11-34(17-27)25-21-16-38-29(10-7-20-22(29)5-2-6-23(20)30)14-24(21)32-26(33-25)37-18-28-9-4-12-35(28)15-19(31)13-28/h2,5-6,19,36H,3-4,7-18H2,1H3/t19-,27-,28+,29?/m1/s1
InChIKeyUYQOVSNKSWIGAI-SXIBUZRUSA-N
XLogP4.35
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.08
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-ol?
The IUPAC name of (3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-ol (CID 169145662) is (3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for (3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for (3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-ol is C[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)C1.
What is the InChIKey of (3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-ol?
The InChIKey is UYQOVSNKSWIGAI-SXIBUZRUSA-N. The full InChI is InChI=1S/C29H36ClFN4O3/c1-27(36)8-3-11-34(17-27)25-21-16-38-29(10-7-20-22(29)5-2-6-23(20)30)14-24(21)32-26(33-25)37-18-28-9-4-12-35(28)15-19(31)13-28/h2,5-6,19,36H,3-4,7-18H2,1H3/t19-,27-,28+,29?/m1/s1.
What are the key properties of (3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-ol?
(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-ol has a molecular weight of 543.08 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 169145662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).