N-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide

C55H45Cl2F2N12O6+ — CID 174205862

IUPACN-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(-c2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2c[n+](COc4cc(ON)c(F)c(-c5cc6cnc(NC)nc6n6cc(-c7ccc(NC(=O)C=C)cc7)nc56)c4F)c(NC)cc23)c1
InChIInChI=1S/C55H44Cl2F2N12O6/c1-7-44(72)63-22-28-10-9-11-30(16-28)37-25-70-38-19-43(61-3)69(24-32(38)18-34(53(70)67-37)46-48(56)39(74-5)20-40(75-6)49(46)57)27-76-41-21-42(77-60)51(59)47(50(41)58)35-17-31-23-64-55(62-4)68-52(31)71-26-36(66-54(35)71)29-12-14-33(15-13-29)65-45(73)8-2/h7-21,23-26H,1-2,22,27,60H2,3-6H3,(H3,62,63,64,65,66,68,72,73)/p+1
InChIKeyVSPJIICTEMQCFF-UHFFFAOYSA-O
MW1078.94 g/mol
LogP9.94
Rot. Bonds17

About N-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide

N-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide (PubChem CID 174205862) has the molecular formula C55H45Cl2F2N12O6+ and a molecular weight of 1078.94 g/mol. Its IUPAC name is N-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide
PubChem CID174205862
Molecular FormulaC55H45Cl2F2N12O6+
Molecular Weight1078.94 g/mol
Exact Mass1077.29
IUPAC NameN-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(-c2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2c[n+](COc4cc(ON)c(F)c(-c5cc6cnc(NC)nc6n6cc(-c7ccc(NC(=O)C=C)cc7)nc56)c4F)c(NC)cc23)c1
InChIInChI=1S/C55H44Cl2F2N12O6/c1-7-44(72)63-22-28-10-9-11-30(16-28)37-25-70-38-19-43(61-3)69(24-32(38)18-34(53(70)67-37)46-48(56)39(74-5)20-40(75-6)49(46)57)27-76-41-21-42(77-60)51(59)47(50(41)58)35-17-31-23-64-55(62-4)68-52(31)71-26-36(66-54(35)71)29-12-14-33(15-13-29)65-45(73)8-2/h7-21,23-26H,1-2,22,27,60H2,3-6H3,(H3,62,63,64,65,66,68,72,73)/p+1
InChIKeyVSPJIICTEMQCFF-UHFFFAOYSA-O
XLogP9.94
TPSA209.46 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.94
LogP ≤ 59.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide (CID 174205862) is N-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cccc(-c2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2c[n+](COc4cc(ON)c(F)c(-c5cc6cnc(NC)nc6n6cc(-c7ccc(NC(=O)C=C)cc7)nc56)c4F)c(NC)cc23)c1.
What is the InChIKey of N-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide?
The InChIKey is VSPJIICTEMQCFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H44Cl2F2N12O6/c1-7-44(72)63-22-28-10-9-11-30(16-28)37-25-70-38-19-43(61-3)69(24-32(38)18-34(53(70)67-37)46-48(56)39(74-5)20-40(75-6)49(46)57)27-76-41-21-42(77-60)51(59)47(50(41)58)35-17-31-23-64-55(62-4)68-52(31)71-26-36(66-54(35)71)29-12-14-33(15-13-29)65-45(73)8-2/h7-21,23-26H,1-2,22,27,60H2,3-6H3,(H3,62,63,64,65,66,68,72,73)/p+1.
What are the key properties of N-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide?
N-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide has a molecular weight of 1078.94 g/mol, XLogP of 9.94, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[7-[[5-aminooxy-2,4-difluoro-3-[12-(methylamino)-4-[4-(prop-2-enoylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenoxy]methyl]-4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-7-ium-2-yl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 174205862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).