dimethyl 7-[(dimethylamino)methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 7-methyl-9-oxo-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;4,4,7,7-tetramethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6,8,11-tetrone

C98H111N19O19 — CID 158917106

About dimethyl 7-[(dimethylamino)methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 7-methyl-9-oxo-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;4,4,7,7-tetramethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6,8,11-tetrone

dimethyl 7-[(dimethylamino)methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 7-methyl-9-oxo-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;4,4,7,7-tetramethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6,8,11-tetrone (PubChem CID 158917106) has the molecular formula C98H111N19O19 and a molecular weight of 1859.08 g/mol. Its IUPAC name is dimethyl 7-[(dimethylamino)methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 7-methyl-9-oxo-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;4,4,7,7-tetramethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6,8,11-tetrone.

Molecular Properties

• Compound Name: dimethyl 7-[(dimethylamino)methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 7-methyl-9-oxo-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;4,4,7,7-tetramethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6,8,11-tetrone
• PubChem CID: 158917106
• Molecular Formula: C98H111N19O19
• Molecular Weight: 1859.08 g/mol
• Exact Mass: 1857.83
• IUPAC Name: dimethyl 7-[(dimethylamino)methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 7-methyl-9-oxo-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;4,4,7,7-tetramethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6,8,11-tetrone
• SMILES: CC1(C)NC(=O)C(C)(C)C(=O)NCC(=O)Nc2ccccc2NC1=O.COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(Cc1ccccn1)C2c1ccccn1.COC(=O)C12CN(CN(C)C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.COC(=O)C12CN(Cc3ccccn3)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
• InChI: InChI=1S/2C28H29N5O5.C25H31N5O5.C17H22N4O4/c1-32-22(20-11-5-8-14-30-20)27(25(35)37-2)17-33(16-19-10-4-7-13-29-19)18-28(24(27)34,26(36)38-3)23(32)21-12-6-9-15-31-21;1-32-17-27(25(35)37-2)22(20-11-5-8-14-30-20)33(16-19-10-4-7-13-29-19)23(21-12-6-9-15-31-21)28(18-32,24(27)34)26(36)38-3;1-28(2)16-30-14-24(22(32)34-4)19(17-10-6-8-12-26-17)29(3)20(18-11-7-9-13-27-18)25(15-30,21(24)31)23(33)35-5;1-16(2)13(23)18-9-12(22)19-10-7-5-6-8-11(10)20-15(25)17(3,4)21-14(16)24/h2*4-15,22-23H,16-18H2,1-3H3;6-13,19-20H,14-16H2,1-5H3;5-8H,9H2,1-4H3,(H,18,23)(H,19,22)(H,20,25)(H,21,24)
• InChIKey: JHJBOCBDPCRBSZ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 451.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1859.08
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-[(dimethylamino)methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 7-methyl-9-oxo-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;4,4,7,7-tetramethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6,8,11-tetrone?

The IUPAC name of dimethyl 7-[(dimethylamino)methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 7-methyl-9-oxo-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;4,4,7,7-tetramethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6,8,11-tetrone (CID 158917106) is dimethyl 7-[(dimethylamino)methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 7-methyl-9-oxo-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;4,4,7,7-tetramethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6,8,11-tetrone.

What is the SMILES notation for dimethyl 7-[(dimethylamino)methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 7-methyl-9-oxo-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;4,4,7,7-tetramethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6,8,11-tetrone?

The canonical SMILES for dimethyl 7-[(dimethylamino)methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 7-methyl-9-oxo-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;4,4,7,7-tetramethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6,8,11-tetrone is CC1(C)NC(=O)C(C)(C)C(=O)NCC(=O)Nc2ccccc2NC1=O.COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(Cc1ccccn1)C2c1ccccn1.COC(=O)C12CN(CN(C)C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.COC(=O)C12CN(Cc3ccccn3)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.

What is the InChIKey of dimethyl 7-[(dimethylamino)methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 7-methyl-9-oxo-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;4,4,7,7-tetramethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6,8,11-tetrone?

The InChIKey is JHJBOCBDPCRBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H29N5O5.C25H31N5O5.C17H22N4O4/c1-32-22(20-11-5-8-14-30-20)27(25(35)37-2)17-33(16-19-10-4-7-13-29-19)18-28(24(27)34,26(36)38-3)23(32)21-12-6-9-15-31-21;1-32-17-27(25(35)37-2)22(20-11-5-8-14-30-20)33(16-19-10-4-7-13-29-19)23(21-12-6-9-15-31-21)28(18-32,24(27)34)26(36)38-3;1-28(2)16-30-14-24(22(32)34-4)19(17-10-6-8-12-26-17)29(3)20(18-11-7-9-13-27-18)25(15-30,21(24)31)23(33)35-5;1-16(2)13(23)18-9-12(22)19-10-7-5-6-8-11(10)20-15(25)17(3,4)21-14(16)24/h2*4-15,22-23H,16-18H2,1-3H3;6-13,19-20H,14-16H2,1-5H3;5-8H,9H2,1-4H3,(H,18,23)(H,19,22)(H,20,25)(H,21,24).

What are the key properties of dimethyl 7-[(dimethylamino)methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 7-methyl-9-oxo-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;4,4,7,7-tetramethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6,8,11-tetrone?

dimethyl 7-[(dimethylamino)methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 7-methyl-9-oxo-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;4,4,7,7-tetramethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6,8,11-tetrone has a molecular weight of 1859.08 g/mol, XLogP of 5.55, 18 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 7-[(dimethylamino)methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;dimethyl 7-methyl-9-oxo-2,4-dipyridin-2-yl-3-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;4,4,7,7-tetramethyl-2,5,9,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6,8,11-tetrone is sourced from PubChem (CID 158917106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).