(3Z)-3-[4-[(3R)-7-chloro-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]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide

C33H42ClFN7O3+ — CID 169145445

About (3Z)-3-[4-[(3R)-7-chloro-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]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide

(3Z)-3-[4-[(3R)-7-chloro-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]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide (PubChem CID 169145445) has the molecular formula C33H42ClFN7O3+ and a molecular weight of 639.20 g/mol. Its IUPAC name is (3Z)-3-[4-[(3R)-7-chloro-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]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: (3Z)-3-[4-[(3R)-7-chloro-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]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
• PubChem CID: 169145445
• Molecular Formula: C33H42ClFN7O3+
• Molecular Weight: 639.20 g/mol
• Exact Mass: 638.30
• IUPAC Name: (3Z)-3-[4-[(3R)-7-chloro-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]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
• SMILES: [H]/N=C(/C=C1/CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@]2(CCc4c(Cl)cccc42)C3)CCC[NH2+]1)C(=O)N(C)C
• InChI: InChI=1S/C33H41ClFN7O3/c1-40(2)30(43)27(36)14-22-18-41(12-5-11-37-22)29-24-19-45-33(10-8-23-25(33)6-3-7-26(23)34)16-28(24)38-31(39-29)44-20-32-9-4-13-42(32)17-21(35)15-32/h3,6-7,14,21,36-37H,4-5,8-13,15-20H2,1-2H3/p+1/b22-14-,36-27-/t21-,32+,33-/m1/s1
• InChIKey: PDUPTEZRESQIBM-CMEBOCGHSA-O
• XLogP: 2.76
• TPSA: 111.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.20
LogP ≤ 5	2.76
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 (3Z)-3-[4-[(3R)-7-chloro-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]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?

The IUPAC name of (3Z)-3-[4-[(3R)-7-chloro-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]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide (CID 169145445) is (3Z)-3-[4-[(3R)-7-chloro-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]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide.

What is the SMILES notation for (3Z)-3-[4-[(3R)-7-chloro-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]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?

The canonical SMILES for (3Z)-3-[4-[(3R)-7-chloro-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]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide is [H]/N=C(/C=C1/CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@]2(CCc4c(Cl)cccc42)C3)CCC[NH2+]1)C(=O)N(C)C.

What is the InChIKey of (3Z)-3-[4-[(3R)-7-chloro-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]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?

The InChIKey is PDUPTEZRESQIBM-CMEBOCGHSA-O. The full InChI is InChI=1S/C33H41ClFN7O3/c1-40(2)30(43)27(36)14-22-18-41(12-5-11-37-22)29-24-19-45-33(10-8-23-25(33)6-3-7-26(23)34)16-28(24)38-31(39-29)44-20-32-9-4-13-42(32)17-21(35)15-32/h3,6-7,14,21,36-37H,4-5,8-13,15-20H2,1-2H3/p+1/b22-14-,36-27-/t21-,32+,33-/m1/s1.

What are the key properties of (3Z)-3-[4-[(3R)-7-chloro-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]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?

(3Z)-3-[4-[(3R)-7-chloro-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]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide has a molecular weight of 639.20 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[4-[(3R)-7-chloro-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]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide is sourced from PubChem (CID 169145445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).