1-[4-[3-[8-[(1-aminocyclopropyl)methylamino]-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[12-[(1-aminocyclopropyl)methylamino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;N-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide

C90H95Cl6N21O9 — CID 157309987

About 1-[4-[3-[8-[(1-aminocyclopropyl)methylamino]-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[12-[(1-aminocyclopropyl)methylamino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;N-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide

1-[4-[3-[8-[(1-aminocyclopropyl)methylamino]-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[12-[(1-aminocyclopropyl)methylamino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;N-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide (PubChem CID 157309987) has the molecular formula C90H95Cl6N21O9 and a molecular weight of 1827.61 g/mol. Its IUPAC name is 1-[4-[3-[8-[(1-aminocyclopropyl)methylamino]-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[12-[(1-aminocyclopropyl)methylamino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;N-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 1-[4-[3-[8-[(1-aminocyclopropyl)methylamino]-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[12-[(1-aminocyclopropyl)methylamino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;N-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide
• PubChem CID: 157309987
• Molecular Formula: C90H95Cl6N21O9
• Molecular Weight: 1827.61 g/mol
• Exact Mass: 1823.58
• IUPAC Name: 1-[4-[3-[8-[(1-aminocyclopropyl)methylamino]-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[12-[(1-aminocyclopropyl)methylamino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;N-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCC4(N)CC4)cc23)CC1.C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCC4(N)CC4)nc23)CC1.C=CC(=O)Nc1ccc(-c2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC)nc23)cc1
• InChI: InChI=1S/C32H37Cl2N7O3.C31H36Cl2N8O3.C27H22Cl2N6O3/c1-4-27(42)40-12-10-39(11-13-40)9-5-6-21-18-41-23-15-26(37-19-32(35)7-8-32)36-17-20(23)14-22(31(41)38-21)28-29(33)24(43-2)16-25(44-3)30(28)34;1-4-24(42)40-12-10-39(11-13-40)9-5-6-20-17-41-28-19(16-35-30(38-28)36-18-31(34)7-8-31)14-21(29(41)37-20)25-26(32)22(43-2)15-23(44-3)27(25)33;1-5-21(36)32-16-8-6-14(7-9-16)18-13-35-25-15(12-31-27(30-2)34-25)10-17(26(35)33-18)22-23(28)19(37-3)11-20(38-4)24(22)29/h4,14-18H,1,5-13,19,35H2,2-3H3,(H,36,37);4,14-17H,1,5-13,18,34H2,2-3H3,(H,35,36,38);5-13H,1H2,2-4H3,(H,32,36)(H,30,31,34)
• InChIKey: BCXRUJDKHHODEP-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 336.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1827.61
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[8-[(1-aminocyclopropyl)methylamino]-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[12-[(1-aminocyclopropyl)methylamino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;N-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide?

The IUPAC name of 1-[4-[3-[8-[(1-aminocyclopropyl)methylamino]-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[12-[(1-aminocyclopropyl)methylamino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;N-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide (CID 157309987) is 1-[4-[3-[8-[(1-aminocyclopropyl)methylamino]-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[12-[(1-aminocyclopropyl)methylamino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;N-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide.

What is the SMILES notation for 1-[4-[3-[8-[(1-aminocyclopropyl)methylamino]-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[12-[(1-aminocyclopropyl)methylamino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;N-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide?

The canonical SMILES for 1-[4-[3-[8-[(1-aminocyclopropyl)methylamino]-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[12-[(1-aminocyclopropyl)methylamino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;N-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide is C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCC4(N)CC4)cc23)CC1.C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCC4(N)CC4)nc23)CC1.C=CC(=O)Nc1ccc(-c2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC)nc23)cc1.

What is the InChIKey of 1-[4-[3-[8-[(1-aminocyclopropyl)methylamino]-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[12-[(1-aminocyclopropyl)methylamino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;N-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide?

The InChIKey is BCXRUJDKHHODEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N7O3.C31H36Cl2N8O3.C27H22Cl2N6O3/c1-4-27(42)40-12-10-39(11-13-40)9-5-6-21-18-41-23-15-26(37-19-32(35)7-8-32)36-17-20(23)14-22(31(41)38-21)28-29(33)24(43-2)16-25(44-3)30(28)34;1-4-24(42)40-12-10-39(11-13-40)9-5-6-20-17-41-28-19(16-35-30(38-28)36-18-31(34)7-8-31)14-21(29(41)37-20)25-26(32)22(43-2)15-23(44-3)27(25)33;1-5-21(36)32-16-8-6-14(7-9-16)18-13-35-25-15(12-31-27(30-2)34-25)10-17(26(35)33-18)22-23(28)19(37-3)11-20(38-4)24(22)29/h4,14-18H,1,5-13,19,35H2,2-3H3,(H,36,37);4,14-17H,1,5-13,18,34H2,2-3H3,(H,35,36,38);5-13H,1H2,2-4H3,(H,32,36)(H,30,31,34).

What are the key properties of 1-[4-[3-[8-[(1-aminocyclopropyl)methylamino]-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[12-[(1-aminocyclopropyl)methylamino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;N-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide?

1-[4-[3-[8-[(1-aminocyclopropyl)methylamino]-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[12-[(1-aminocyclopropyl)methylamino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;N-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide has a molecular weight of 1827.61 g/mol, XLogP of 15.58, 29 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[8-[(1-aminocyclopropyl)methylamino]-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[12-[(1-aminocyclopropyl)methylamino]-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;N-[4-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 157309987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).