(3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol

C34H45ClF3N8O2+ — CID 176704328

About (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol

(3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol (PubChem CID 176704328) has the molecular formula C34H45ClF3N8O2+ and a molecular weight of 690.24 g/mol. Its IUPAC name is (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol.

Molecular Properties

• Compound Name: (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol
• PubChem CID: 176704328
• Molecular Formula: C34H45ClF3N8O2+
• Molecular Weight: 690.24 g/mol
• Exact Mass: 689.33
• IUPAC Name: (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol
• SMILES: [H]/N=C(C(/Cl)=C1/CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CN(C)[C@@]2(CCc4c(F)ccc(F)c42)C3)CCC[NH2+]1)\C(O)N(C)C
• InChI: InChI=1S/C34H44ClF3N8O2/c1-43(2)31(47)29(39)28(35)26-18-45(12-5-11-40-26)30-22-17-44(3)34(10-8-21-23(37)6-7-24(38)27(21)34)15-25(22)41-32(42-30)48-19-33-9-4-13-46(33)16-20(36)14-33/h6-7,20,31,39-40,47H,4-5,8-19H2,1-3H3/p+1/b28-26+,39-29-/t20-,31?,33+,34+/m1/s1
• InChIKey: GGIXCFACCXIQSI-AURFCIDMSA-O
• XLogP: 2.66
• TPSA: 108.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.24
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol?

The IUPAC name of (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol (CID 176704328) is (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol.

What is the SMILES notation for (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol?

The canonical SMILES for (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol is [H]/N=C(C(/Cl)=C1/CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CN(C)[C@@]2(CCc4c(F)ccc(F)c42)C3)CCC[NH2+]1)\C(O)N(C)C.

What is the InChIKey of (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol?

The InChIKey is GGIXCFACCXIQSI-AURFCIDMSA-O. The full InChI is InChI=1S/C34H44ClF3N8O2/c1-43(2)31(47)29(39)28(35)26-18-45(12-5-11-40-26)30-22-17-44(3)34(10-8-21-23(37)6-7-24(38)27(21)34)15-25(22)41-32(42-30)48-19-33-9-4-13-46(33)16-20(36)14-33/h6-7,20,31,39-40,47H,4-5,8-19H2,1-3H3/p+1/b28-26+,39-29-/t20-,31?,33+,34+/m1/s1.

What are the key properties of (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol?

(3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol has a molecular weight of 690.24 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol is sourced from PubChem (CID 176704328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).