3-chloro-3-[4-[(3S)-2'-[[(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-yl]-2-imino-N,N-dimethylpropanamide

C34H47ClFN8O2+ — CID 176704169

About 3-chloro-3-[4-[(3S)-2'-[[(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-yl]-2-imino-N,N-dimethylpropanamide

3-chloro-3-[4-[(3S)-2'-[[(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-yl]-2-imino-N,N-dimethylpropanamide (PubChem CID 176704169) has the molecular formula C34H47ClFN8O2+ and a molecular weight of 654.26 g/mol. Its IUPAC name is 3-chloro-3-[4-[(3S)-2'-[[(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-yl]-2-imino-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-chloro-3-[4-[(3S)-2'-[[(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-yl]-2-imino-N,N-dimethylpropanamide
• PubChem CID: 176704169
• Molecular Formula: C34H47ClFN8O2+
• Molecular Weight: 654.26 g/mol
• Exact Mass: 653.35
• IUPAC Name: 3-chloro-3-[4-[(3S)-2'-[[(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-yl]-2-imino-N,N-dimethylpropanamide
• SMILES: [H]/N=C(\C(=O)N(C)C)C(Cl)C1CN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c2CN(C)[C@@]2(CCc4ccccc42)C3)CCC[NH2+]1
• InChI: InChI=1S/C34H46ClFN8O2/c1-41(2)31(45)29(37)28(35)27-20-43(14-7-13-38-27)30-24-19-42(3)34(12-10-22-8-4-5-9-25(22)34)17-26(24)39-32(40-30)46-21-33-11-6-15-44(33)18-23(36)16-33/h4-5,8-9,23,27-28,37-38H,6-7,10-21H2,1-3H3/p+1/b37-29-/t23?,27?,28?,33-,34-/m0/s1
• InChIKey: ZRUCEZUDDNWSSA-NKUSFKMPSA-O
• XLogP: 2.12
• TPSA: 105.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.26
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-[4-[(3S)-2'-[[(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-yl]-2-imino-N,N-dimethylpropanamide?

The IUPAC name of 3-chloro-3-[4-[(3S)-2'-[[(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-yl]-2-imino-N,N-dimethylpropanamide (CID 176704169) is 3-chloro-3-[4-[(3S)-2'-[[(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-yl]-2-imino-N,N-dimethylpropanamide.

What is the SMILES notation for 3-chloro-3-[4-[(3S)-2'-[[(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-yl]-2-imino-N,N-dimethylpropanamide?

The canonical SMILES for 3-chloro-3-[4-[(3S)-2'-[[(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-yl]-2-imino-N,N-dimethylpropanamide is [H]/N=C(\C(=O)N(C)C)C(Cl)C1CN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c2CN(C)[C@@]2(CCc4ccccc42)C3)CCC[NH2+]1.

What is the InChIKey of 3-chloro-3-[4-[(3S)-2'-[[(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-yl]-2-imino-N,N-dimethylpropanamide?

The InChIKey is ZRUCEZUDDNWSSA-NKUSFKMPSA-O. The full InChI is InChI=1S/C34H46ClFN8O2/c1-41(2)31(45)29(37)28(35)27-20-43(14-7-13-38-27)30-24-19-42(3)34(12-10-22-8-4-5-9-25(22)34)17-26(24)39-32(40-30)46-21-33-11-6-15-44(33)18-23(36)16-33/h4-5,8-9,23,27-28,37-38H,6-7,10-21H2,1-3H3/p+1/b37-29-/t23?,27?,28?,33-,34-/m0/s1.

What are the key properties of 3-chloro-3-[4-[(3S)-2'-[[(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-yl]-2-imino-N,N-dimethylpropanamide?

3-chloro-3-[4-[(3S)-2'-[[(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-yl]-2-imino-N,N-dimethylpropanamide has a molecular weight of 654.26 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-3-[4-[(3S)-2'-[[(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-yl]-2-imino-N,N-dimethylpropanamide is sourced from PubChem (CID 176704169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).