(7S)-2-[[(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 171640605

About (7S)-2-[[(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

(7S)-2-[[(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 171640605) has the molecular formula C30H39FN4O4 and a molecular weight of 538.66 g/mol. Its IUPAC name is (7S)-2-[[(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 Name: (7S)-2-[[(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: 171640605
• Molecular Formula: C30H39FN4O4
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.30
• IUPAC Name: (7S)-2-[[(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
• SMILES: C[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c2CO[C@@]2(CCCc4cc(O)ccc42)C3)C1
• InChI: 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
• InChIKey: BQUXJMGUSYHYFM-HZDWHBKESA-N
• XLogP: 3.79
• TPSA: 91.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[(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 (7S)-2-[[(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 171640605) is (7S)-2-[[(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 (7S)-2-[[(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 (7S)-2-[[(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@@]34CCCN3CC(F)C4)nc3c2CO[C@@]2(CCCc4cc(O)ccc42)C3)C1.

What is the InChIKey of (7S)-2-[[(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-HZDWHBKESA-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 (7S)-2-[[(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?

(7S)-2-[[(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 (7S)-2-[[(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 171640605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).