(Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-5,8-dihydropyrido[4,3-d]pyrimidin-6-ium-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C35H48FN8O2+ — CID 176704092

About (Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-5,8-dihydropyrido[4,3-d]pyrimidin-6-ium-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

(Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-5,8-dihydropyrido[4,3-d]pyrimidin-6-ium-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 176704092) has the molecular formula C35H48FN8O2+ and a molecular weight of 631.82 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-5,8-dihydropyrido[4,3-d]pyrimidin-6-ium-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-5,8-dihydropyrido[4,3-d]pyrimidin-6-ium-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 176704092
• Molecular Formula: C35H48FN8O2+
• Molecular Weight: 631.82 g/mol
• Exact Mass: 631.39
• IUPAC Name: (Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-5,8-dihydropyrido[4,3-d]pyrimidin-6-ium-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• SMILES: CCCc1ccccc1C1=[N+](C)Cc2c(nc(OC[C@@]34CCCN3CC(F)C4)nc2N2CCCN=C(/C=C(\N)C(=O)N(C)C)C2)C1
• InChI: InChI=1S/C35H48FN8O2/c1-5-10-24-11-6-7-12-27(24)31-18-30-28(22-42(31)4)32(43-15-9-14-38-26(21-43)17-29(37)33(45)41(2)3)40-34(39-30)46-23-35-13-8-16-44(35)20-25(36)19-35/h6-7,11-12,17,25H,5,8-10,13-16,18-23,37H2,1-4H3/q+1/b29-17-/t25?,35-/m0/s1
• InChIKey: GEPDOEIOFMGJCM-QETBDWFOSA-N
• XLogP: 3.15
• TPSA: 103.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.82
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-5,8-dihydropyrido[4,3-d]pyrimidin-6-ium-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The IUPAC name of (Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-5,8-dihydropyrido[4,3-d]pyrimidin-6-ium-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 176704092) is (Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-5,8-dihydropyrido[4,3-d]pyrimidin-6-ium-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

What is the SMILES notation for (Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-5,8-dihydropyrido[4,3-d]pyrimidin-6-ium-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The canonical SMILES for (Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-5,8-dihydropyrido[4,3-d]pyrimidin-6-ium-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is CCCc1ccccc1C1=[N+](C)Cc2c(nc(OC[C@@]34CCCN3CC(F)C4)nc2N2CCCN=C(/C=C(\N)C(=O)N(C)C)C2)C1.

What is the InChIKey of (Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-5,8-dihydropyrido[4,3-d]pyrimidin-6-ium-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The InChIKey is GEPDOEIOFMGJCM-QETBDWFOSA-N. The full InChI is InChI=1S/C35H48FN8O2/c1-5-10-24-11-6-7-12-27(24)31-18-30-28(22-42(31)4)32(43-15-9-14-38-26(21-43)17-29(37)33(45)41(2)3)40-34(39-30)46-23-35-13-8-16-44(35)20-25(36)19-35/h6-7,11-12,17,25H,5,8-10,13-16,18-23,37H2,1-4H3/q+1/b29-17-/t25?,35-/m0/s1.

What are the key properties of (Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-5,8-dihydropyrido[4,3-d]pyrimidin-6-ium-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

(Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-5,8-dihydropyrido[4,3-d]pyrimidin-6-ium-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 631.82 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-5,8-dihydropyrido[4,3-d]pyrimidin-6-ium-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 176704092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).