(3E)-3-chloro-3-[4-[(3S)-7-fluoro-6'-methyl-2'-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide

C35H47ClFN8O2+ — CID 176704226

About (3E)-3-chloro-3-[4-[(3S)-7-fluoro-6'-methyl-2'-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide

(3E)-3-chloro-3-[4-[(3S)-7-fluoro-6'-methyl-2'-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide (PubChem CID 176704226) has the molecular formula C35H47ClFN8O2+ and a molecular weight of 666.27 g/mol. Its IUPAC name is (3E)-3-chloro-3-[4-[(3S)-7-fluoro-6'-methyl-2'-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: (3E)-3-chloro-3-[4-[(3S)-7-fluoro-6'-methyl-2'-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
• PubChem CID: 176704226
• Molecular Formula: C35H47ClFN8O2+
• Molecular Weight: 666.27 g/mol
• Exact Mass: 665.35
• IUPAC Name: (3E)-3-chloro-3-[4-[(3S)-7-fluoro-6'-methyl-2'-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
• SMILES: [H]/N=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(OC[C@@]34CCCN3CC(C)C4)nc3c2CN(C)[C@@]2(CCc4c(F)cccc42)C3)CCC[NH2+]1
• InChI: InChI=1S/C35H46ClFN8O2/c1-22-16-34(11-6-15-45(34)18-22)21-47-33-40-27-17-35(12-10-23-25(35)8-5-9-26(23)37)43(4)19-24(27)31(41-33)44-14-7-13-39-28(20-44)29(36)30(38)32(46)42(2)3/h5,8-9,22,38-39H,6-7,10-21H2,1-4H3/p+1/b29-28+,38-30-/t22?,34-,35-/m0/s1
• InChIKey: QLUDQBNQHGKIBX-FJKHTOJWSA-O
• XLogP: 3.03
• TPSA: 105.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.27
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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)-7-fluoro-6'-methyl-2'-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?

The IUPAC name of (3E)-3-chloro-3-[4-[(3S)-7-fluoro-6'-methyl-2'-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide (CID 176704226) is (3E)-3-chloro-3-[4-[(3S)-7-fluoro-6'-methyl-2'-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide.

What is the SMILES notation for (3E)-3-chloro-3-[4-[(3S)-7-fluoro-6'-methyl-2'-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?

The canonical SMILES for (3E)-3-chloro-3-[4-[(3S)-7-fluoro-6'-methyl-2'-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide is [H]/N=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(OC[C@@]34CCCN3CC(C)C4)nc3c2CN(C)[C@@]2(CCc4c(F)cccc42)C3)CCC[NH2+]1.

What is the InChIKey of (3E)-3-chloro-3-[4-[(3S)-7-fluoro-6'-methyl-2'-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?

The InChIKey is QLUDQBNQHGKIBX-FJKHTOJWSA-O. The full InChI is InChI=1S/C35H46ClFN8O2/c1-22-16-34(11-6-15-45(34)18-22)21-47-33-40-27-17-35(12-10-23-25(35)8-5-9-26(23)37)43(4)19-24(27)31(41-33)44-14-7-13-39-28(20-44)29(36)30(38)32(46)42(2)3/h5,8-9,22,38-39H,6-7,10-21H2,1-4H3/p+1/b29-28+,38-30-/t22?,34-,35-/m0/s1.

What are the key properties of (3E)-3-chloro-3-[4-[(3S)-7-fluoro-6'-methyl-2'-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?

(3E)-3-chloro-3-[4-[(3S)-7-fluoro-6'-methyl-2'-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide has a molecular weight of 666.27 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-chloro-3-[4-[(3S)-7-fluoro-6'-methyl-2'-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide is sourced from PubChem (CID 176704226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).