4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid;2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-oxo-3-pyridinyl]pyridine-3-carboxylic acid;2-methylbut-2-ene;1-methyl-3-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C105H126BCl2N17O14 — CID 159331719

About 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid;2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-oxo-3-pyridinyl]pyridine-3-carboxylic acid;2-methylbut-2-ene;1-methyl-3-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid;2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-oxo-3-pyridinyl]pyridine-3-carboxylic acid;2-methylbut-2-ene;1-methyl-3-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 159331719) has the molecular formula C105H126BCl2N17O14 and a molecular weight of 1931.99 g/mol. Its IUPAC name is 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid;2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-oxo-3-pyridinyl]pyridine-3-carboxylic acid;2-methylbut-2-ene;1-methyl-3-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

• Compound Name: 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid;2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-oxo-3-pyridinyl]pyridine-3-carboxylic acid;2-methylbut-2-ene;1-methyl-3-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
• PubChem CID: 159331719
• Molecular Formula: C105H126BCl2N17O14
• Molecular Weight: 1931.99 g/mol
• Exact Mass: 1929.91
• IUPAC Name: 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid;2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-oxo-3-pyridinyl]pyridine-3-carboxylic acid;2-methylbut-2-ene;1-methyl-3-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
• SMILES: CC1(C)Cc2cc3n(c2C1)CCN(c1nccc(Cl)c1C(=O)O)C3=O.CC1(C)Cc2cc3n(c2C1)CCN(c1nccc(Cl)c1C=O)C3=O.CC=C(C)C.C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3C(=O)O)cn(C)c2=O)cc1.C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)cc1
• InChI: InChI=1S/C38H43N7O5.C26H37BN4O4.C18H18ClN3O3.C18H18ClN3O2.C5H10/c1-23-19-42(28-21-50-22-28)11-12-43(23)27-7-5-26(6-8-27)40-30-15-25(20-41(4)35(30)46)29-9-10-39-34(33(29)37(48)49)45-14-13-44-31(36(45)47)16-24-17-38(2,3)18-32(24)44;1-18-14-30(22-16-33-17-22)11-12-31(18)21-9-7-20(8-10-21)28-23-13-19(15-29(6)24(23)32)27-34-25(2,3)26(4,5)35-27;1-18(2)8-10-7-12-16(23)22(6-5-21(12)13(10)9-18)15-14(17(24)25)11(19)3-4-20-15;1-18(2)8-11-7-14-17(24)22(6-5-21(14)15(11)9-18)16-12(10-23)13(19)3-4-20-16;1-4-5(2)3/h5-10,15-16,20,23,28,40H,11-14,17-19,21-22H2,1-4H3,(H,48,49);7-10,13,15,18,22,28H,11-12,14,16-17H2,1-6H3;3-4,7H,5-6,8-9H2,1-2H3,(H,24,25);3-4,7,10H,5-6,8-9H2,1-2H3;4H,1-3H3/t23-;18-;;;/m00.../s1
• InChIKey: LFAUCYDWJBZIOA-OXVBMTLKSA-N
• XLogP: 14.85
• TPSA: 324.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1931.99
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid;2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-oxo-3-pyridinyl]pyridine-3-carboxylic acid;2-methylbut-2-ene;1-methyl-3-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

The IUPAC name of 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid;2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-oxo-3-pyridinyl]pyridine-3-carboxylic acid;2-methylbut-2-ene;1-methyl-3-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 159331719) is 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid;2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-oxo-3-pyridinyl]pyridine-3-carboxylic acid;2-methylbut-2-ene;1-methyl-3-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

What is the SMILES notation for 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid;2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-oxo-3-pyridinyl]pyridine-3-carboxylic acid;2-methylbut-2-ene;1-methyl-3-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

The canonical SMILES for 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid;2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-oxo-3-pyridinyl]pyridine-3-carboxylic acid;2-methylbut-2-ene;1-methyl-3-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is CC1(C)Cc2cc3n(c2C1)CCN(c1nccc(Cl)c1C(=O)O)C3=O.CC1(C)Cc2cc3n(c2C1)CCN(c1nccc(Cl)c1C=O)C3=O.CC=C(C)C.C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3C(=O)O)cn(C)c2=O)cc1.C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)cc1.

What is the InChIKey of 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid;2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-oxo-3-pyridinyl]pyridine-3-carboxylic acid;2-methylbut-2-ene;1-methyl-3-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

The InChIKey is LFAUCYDWJBZIOA-OXVBMTLKSA-N. The full InChI is InChI=1S/C38H43N7O5.C26H37BN4O4.C18H18ClN3O3.C18H18ClN3O2.C5H10/c1-23-19-42(28-21-50-22-28)11-12-43(23)27-7-5-26(6-8-27)40-30-15-25(20-41(4)35(30)46)29-9-10-39-34(33(29)37(48)49)45-14-13-44-31(36(45)47)16-24-17-38(2,3)18-32(24)44;1-18-14-30(22-16-33-17-22)11-12-31(18)21-9-7-20(8-10-21)28-23-13-19(15-29(6)24(23)32)27-34-25(2,3)26(4,5)35-27;1-18(2)8-10-7-12-16(23)22(6-5-21(12)13(10)9-18)15-14(17(24)25)11(19)3-4-20-15;1-18(2)8-11-7-14-17(24)22(6-5-21(14)15(11)9-18)16-12(10-23)13(19)3-4-20-16;1-4-5(2)3/h5-10,15-16,20,23,28,40H,11-14,17-19,21-22H2,1-4H3,(H,48,49);7-10,13,15,18,22,28H,11-12,14,16-17H2,1-6H3;3-4,7H,5-6,8-9H2,1-2H3,(H,24,25);3-4,7,10H,5-6,8-9H2,1-2H3;4H,1-3H3/t23-;18-;;;/m00.../s1.

What are the key properties of 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid;2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-oxo-3-pyridinyl]pyridine-3-carboxylic acid;2-methylbut-2-ene;1-methyl-3-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid;2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-oxo-3-pyridinyl]pyridine-3-carboxylic acid;2-methylbut-2-ene;1-methyl-3-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 1931.99 g/mol, XLogP of 14.85, 16 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde;4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carboxylic acid;2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-oxo-3-pyridinyl]pyridine-3-carboxylic acid;2-methylbut-2-ene;1-methyl-3-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 159331719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).