4'-[1-[(dimethylamino)methoxy]ethyl-[3-(2-methylidenehydrazinyl)propyl]amino]-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]-5-ol

C32H46FN7O4 — CID 176704099

About 4'-[1-[(dimethylamino)methoxy]ethyl-[3-(2-methylidenehydrazinyl)propyl]amino]-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]-5-ol

4'-[1-[(dimethylamino)methoxy]ethyl-[3-(2-methylidenehydrazinyl)propyl]amino]-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]-5-ol (PubChem CID 176704099) has the molecular formula C32H46FN7O4 and a molecular weight of 611.76 g/mol. Its IUPAC name is 4'-[1-[(dimethylamino)methoxy]ethyl-[3-(2-methylidenehydrazinyl)propyl]amino]-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]-5-ol.

Molecular Properties

• Compound Name: 4'-[1-[(dimethylamino)methoxy]ethyl-[3-(2-methylidenehydrazinyl)propyl]amino]-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]-5-ol
• PubChem CID: 176704099
• Molecular Formula: C32H46FN7O4
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.36
• IUPAC Name: 4'-[1-[(dimethylamino)methoxy]ethyl-[3-(2-methylidenehydrazinyl)propyl]amino]-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]-5-ol
• SMILES: C=NNCCCN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c1COC1(CCc3ccc(O)cc31)C2)C(C)OCN(C)C
• InChI: InChI=1S/C32H46FN7O4/c1-22(43-21-38(3)4)40(14-6-12-35-34-2)29-26-19-44-32(11-9-23-7-8-25(41)15-27(23)32)17-28(26)36-30(37-29)42-20-31-10-5-13-39(31)18-24(33)16-31/h7-8,15,22,24,35,41H,2,5-6,9-14,16-21H2,1,3-4H3/t22?,24-,31+,32?/m1/s1
• InChIKey: INPGHIVDHNTKQD-YKXQPCIESA-N
• XLogP: 3.34
• TPSA: 107.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4'-[1-[(dimethylamino)methoxy]ethyl-[3-(2-methylidenehydrazinyl)propyl]amino]-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]-5-ol?

The IUPAC name of 4'-[1-[(dimethylamino)methoxy]ethyl-[3-(2-methylidenehydrazinyl)propyl]amino]-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]-5-ol (CID 176704099) is 4'-[1-[(dimethylamino)methoxy]ethyl-[3-(2-methylidenehydrazinyl)propyl]amino]-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]-5-ol.

What is the SMILES notation for 4'-[1-[(dimethylamino)methoxy]ethyl-[3-(2-methylidenehydrazinyl)propyl]amino]-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]-5-ol?

The canonical SMILES for 4'-[1-[(dimethylamino)methoxy]ethyl-[3-(2-methylidenehydrazinyl)propyl]amino]-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]-5-ol is C=NNCCCN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c1COC1(CCc3ccc(O)cc31)C2)C(C)OCN(C)C.

What is the InChIKey of 4'-[1-[(dimethylamino)methoxy]ethyl-[3-(2-methylidenehydrazinyl)propyl]amino]-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]-5-ol?

The InChIKey is INPGHIVDHNTKQD-YKXQPCIESA-N. The full InChI is InChI=1S/C32H46FN7O4/c1-22(43-21-38(3)4)40(14-6-12-35-34-2)29-26-19-44-32(11-9-23-7-8-25(41)15-27(23)32)17-28(26)36-30(37-29)42-20-31-10-5-13-39(31)18-24(33)16-31/h7-8,15,22,24,35,41H,2,5-6,9-14,16-21H2,1,3-4H3/t22?,24-,31+,32?/m1/s1.

What are the key properties of 4'-[1-[(dimethylamino)methoxy]ethyl-[3-(2-methylidenehydrazinyl)propyl]amino]-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]-5-ol?

4'-[1-[(dimethylamino)methoxy]ethyl-[3-(2-methylidenehydrazinyl)propyl]amino]-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]-5-ol has a molecular weight of 611.76 g/mol, XLogP of 3.34, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[1-[(dimethylamino)methoxy]ethyl-[3-(2-methylidenehydrazinyl)propyl]amino]-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]-5-ol is sourced from PubChem (CID 176704099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).