2-amino-3-chloro-3-[1-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C34H43ClF2IN8O2- — CID 176703715

About 2-amino-3-chloro-3-[1-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

2-amino-3-chloro-3-[1-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 176703715) has the molecular formula C34H43ClF2IN8O2- and a molecular weight of 796.12 g/mol. Its IUPAC name is 2-amino-3-chloro-3-[1-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: 2-amino-3-chloro-3-[1-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 176703715
• Molecular Formula: C34H43ClF2IN8O2-
• Molecular Weight: 796.12 g/mol
• Exact Mass: 795.22
• IUPAC Name: 2-amino-3-chloro-3-[1-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• SMILES: CC1CN2CCC[C@@]2([I-]Oc2nc3c(c(N4CCCN=C(C(Cl)=C(N)C(=O)N(C)C)C4)n2)CN(C)[C@@]2(CCc4c(F)ccc(F)c42)C3)C1
• InChI: InChI=1S/C34H43ClF2IN8O2/c1-20-15-34(10-5-14-46(34)17-20)38-48-32-41-25-16-33(11-9-21-23(36)7-8-24(37)27(21)33)44(4)18-22(25)30(42-32)45-13-6-12-40-26(19-45)28(35)29(39)31(47)43(2)3/h7-8,20H,5-6,9-19,39H2,1-4H3/q-1/t20?,33-,34-/m0/s1
• InChIKey: WCVKAALVICOVCT-CJASQCGFSA-N
• XLogP: 0.95
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	796.12
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-3-[1-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The IUPAC name of 2-amino-3-chloro-3-[1-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 176703715) is 2-amino-3-chloro-3-[1-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

What is the SMILES notation for 2-amino-3-chloro-3-[1-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The canonical SMILES for 2-amino-3-chloro-3-[1-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is CC1CN2CCC[C@@]2([I-]Oc2nc3c(c(N4CCCN=C(C(Cl)=C(N)C(=O)N(C)C)C4)n2)CN(C)[C@@]2(CCc4c(F)ccc(F)c42)C3)C1.

What is the InChIKey of 2-amino-3-chloro-3-[1-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The InChIKey is WCVKAALVICOVCT-CJASQCGFSA-N. The full InChI is InChI=1S/C34H43ClF2IN8O2/c1-20-15-34(10-5-14-46(34)17-20)38-48-32-41-25-16-33(11-9-21-23(36)7-8-24(37)27(21)33)44(4)18-22(25)30(42-32)45-13-6-12-40-26(19-45)28(35)29(39)31(47)43(2)3/h7-8,20H,5-6,9-19,39H2,1-4H3/q-1/t20?,33-,34-/m0/s1.

What are the key properties of 2-amino-3-chloro-3-[1-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

2-amino-3-chloro-3-[1-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 796.12 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-chloro-3-[1-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 176703715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).