1-[5-amino-2'-[(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

C29H38FN5O3 — CID 171640465

IUPAC1-[5-amino-2'-[(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
SMILESCC1(O)CCCN(c2nc(OCC34CCCN3CC(F)C4)nc3c2COC2(CCc4ccc(N)cc42)C3)C1
InChIInChI=1S/C29H38FN5O3/c1-27(36)7-2-10-34(17-27)25-22-16-38-29(9-6-19-4-5-21(31)12-23(19)29)14-24(22)32-26(33-25)37-18-28-8-3-11-35(28)15-20(30)13-28/h4-5,12,20,36H,2-3,6-11,13-18,31H2,1H3
InChIKeyFKVGHEVWCAIKGK-UHFFFAOYSA-N
MW523.65 g/mol
LogP3.28
Rot. Bonds4

About 1-[5-amino-2'-[(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

1-[5-amino-2'-[(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 171640465) has the molecular formula C29H38FN5O3 and a molecular weight of 523.65 g/mol. Its IUPAC name is 1-[5-amino-2'-[(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 Name1-[5-amino-2'-[(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 CID171640465
Molecular FormulaC29H38FN5O3
Molecular Weight523.65 g/mol
Exact Mass523.30
IUPAC Name1-[5-amino-2'-[(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
SMILESCC1(O)CCCN(c2nc(OCC34CCCN3CC(F)C4)nc3c2COC2(CCc4ccc(N)cc42)C3)C1
InChIInChI=1S/C29H38FN5O3/c1-27(36)7-2-10-34(17-27)25-22-16-38-29(9-6-19-4-5-21(31)12-23(19)29)14-24(22)32-26(33-25)37-18-28-8-3-11-35(28)15-20(30)13-28/h4-5,12,20,36H,2-3,6-11,13-18,31H2,1H3
InChIKeyFKVGHEVWCAIKGK-UHFFFAOYSA-N
XLogP3.28
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2'-[(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 1-[5-amino-2'-[(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 171640465) is 1-[5-amino-2'-[(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 1-[5-amino-2'-[(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 1-[5-amino-2'-[(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 CC1(O)CCCN(c2nc(OCC34CCCN3CC(F)C4)nc3c2COC2(CCc4ccc(N)cc42)C3)C1.
What is the InChIKey of 1-[5-amino-2'-[(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 FKVGHEVWCAIKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O3/c1-27(36)7-2-10-34(17-27)25-22-16-38-29(9-6-19-4-5-21(31)12-23(19)29)14-24(22)32-26(33-25)37-18-28-8-3-11-35(28)15-20(30)13-28/h4-5,12,20,36H,2-3,6-11,13-18,31H2,1H3.
What are the key properties of 1-[5-amino-2'-[(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?
1-[5-amino-2'-[(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 523.65 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2'-[(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 171640465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).