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

C30H39FN4O4 — CID 171640495

IUPAC2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,5'-7,8-dihydro-6H-naphthalene]-2'-ol
SMILESC[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCCc4cc(O)ccc42)C3)C1
InChIInChI=1S/C30H39FN4O4/c1-28(37)8-3-11-34(18-28)26-23-17-39-30(10-2-5-20-13-22(36)6-7-24(20)30)15-25(23)32-27(33-26)38-19-29-9-4-12-35(29)16-21(31)14-29/h6-7,13,21,36-37H,2-5,8-12,14-19H2,1H3/t21-,28-,29+,30?/m1/s1
InChIKeyBQUXJMGUSYHYFM-YCPKFVJESA-N
MW538.66 g/mol
LogP3.79
Rot. Bonds4

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

2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,5'-7,8-dihydro-6H-naphthalene]-2'-ol (PubChem CID 171640495) has the molecular formula C30H39FN4O4 and a molecular weight of 538.66 g/mol. Its IUPAC name is 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,5'-7,8-dihydro-6H-naphthalene]-2'-ol.

Molecular Properties

Compound Name2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,5'-7,8-dihydro-6H-naphthalene]-2'-ol
PubChem CID171640495
Molecular FormulaC30H39FN4O4
Molecular Weight538.66 g/mol
Exact Mass538.30
IUPAC Name2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,5'-7,8-dihydro-6H-naphthalene]-2'-ol
SMILESC[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCCc4cc(O)ccc42)C3)C1
InChIInChI=1S/C30H39FN4O4/c1-28(37)8-3-11-34(18-28)26-23-17-39-30(10-2-5-20-13-22(36)6-7-24(20)30)15-25(23)32-27(33-26)38-19-29-9-4-12-35(29)16-21(31)14-29/h6-7,13,21,36-37H,2-5,8-12,14-19H2,1H3/t21-,28-,29+,30?/m1/s1
InChIKeyBQUXJMGUSYHYFM-YCPKFVJESA-N
XLogP3.79
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,5'-7,8-dihydro-6H-naphthalene]-2'-ol?
The IUPAC name of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,5'-7,8-dihydro-6H-naphthalene]-2'-ol (CID 171640495) is 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,5'-7,8-dihydro-6H-naphthalene]-2'-ol.
What is the SMILES notation for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,5'-7,8-dihydro-6H-naphthalene]-2'-ol?
The canonical SMILES for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,5'-7,8-dihydro-6H-naphthalene]-2'-ol is C[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCCc4cc(O)ccc42)C3)C1.
What is the InChIKey of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,5'-7,8-dihydro-6H-naphthalene]-2'-ol?
The InChIKey is BQUXJMGUSYHYFM-YCPKFVJESA-N. The full InChI is InChI=1S/C30H39FN4O4/c1-28(37)8-3-11-34(18-28)26-23-17-39-30(10-2-5-20-13-22(36)6-7-24(20)30)15-25(23)32-27(33-26)38-19-29-9-4-12-35(29)16-21(31)14-29/h6-7,13,21,36-37H,2-5,8-12,14-19H2,1H3/t21-,28-,29+,30?/m1/s1.
What are the key properties of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,5'-7,8-dihydro-6H-naphthalene]-2'-ol?
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,5'-7,8-dihydro-6H-naphthalene]-2'-ol has a molecular weight of 538.66 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,5'-7,8-dihydro-6H-naphthalene]-2'-ol is sourced from PubChem (CID 171640495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).