acetyl acetate;8-(4-methylcyclohexyl)-N-(8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;bis(1-[8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone)

C83H97N21O5 — CID 157372201

About acetyl acetate;8-(4-methylcyclohexyl)-N-(8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;bis(1-[8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone)

acetyl acetate;8-(4-methylcyclohexyl)-N-(8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;bis(1-[8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone) (PubChem CID 157372201) has the molecular formula C83H97N21O5 and a molecular weight of 1468.83 g/mol. Its IUPAC name is acetyl acetate;8-(4-methylcyclohexyl)-N-(8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;bis(1-[8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone).

Molecular Properties

• Compound Name: acetyl acetate;8-(4-methylcyclohexyl)-N-(8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;bis(1-[8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone)
• PubChem CID: 157372201
• Molecular Formula: C83H97N21O5
• Molecular Weight: 1468.83 g/mol
• Exact Mass: 1467.80
• IUPAC Name: acetyl acetate;8-(4-methylcyclohexyl)-N-(8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;bis(1-[8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone)
• SMILES: CC(=O)N1Cc2ccc(Nc3ncc4c5ccncc5n(C5CCC(C)CC5)c4n3)nc2C(C)C1.CC(=O)N1Cc2ccc(Nc3ncc4c5ccncc5n(C5CCC(C)CC5)c4n3)nc2C(C)C1.CC(=O)OC(C)=O.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)C(C)CNC5)nc32)CC1
• InChI: InChI=1S/2C27H31N7O.C25H29N7.C4H6O3/c2*1-16-4-7-20(8-5-16)34-23-13-28-11-10-21(23)22-12-29-27(32-26(22)34)31-24-9-6-19-15-33(18(3)35)14-17(2)25(19)30-24;1-15-3-6-18(7-4-15)32-21-14-26-10-9-19(21)20-13-28-25(31-24(20)32)30-22-8-5-17-12-27-11-16(2)23(17)29-22;1-3(5)7-4(2)6/h2*6,9-13,16-17,20H,4-5,7-8,14-15H2,1-3H3,(H,29,30,31,32);5,8-10,13-16,18,27H,3-4,6-7,11-12H2,1-2H3,(H,28,29,30,31);1-2H3
• InChIKey: BJWYETBGFYJWDS-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 301.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1468.83
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;8-(4-methylcyclohexyl)-N-(8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;bis(1-[8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone)?

The IUPAC name of acetyl acetate;8-(4-methylcyclohexyl)-N-(8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;bis(1-[8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone) (CID 157372201) is acetyl acetate;8-(4-methylcyclohexyl)-N-(8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;bis(1-[8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone).

What is the SMILES notation for acetyl acetate;8-(4-methylcyclohexyl)-N-(8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;bis(1-[8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone)?

The canonical SMILES for acetyl acetate;8-(4-methylcyclohexyl)-N-(8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;bis(1-[8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone) is CC(=O)N1Cc2ccc(Nc3ncc4c5ccncc5n(C5CCC(C)CC5)c4n3)nc2C(C)C1.CC(=O)N1Cc2ccc(Nc3ncc4c5ccncc5n(C5CCC(C)CC5)c4n3)nc2C(C)C1.CC(=O)OC(C)=O.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)C(C)CNC5)nc32)CC1.

What is the InChIKey of acetyl acetate;8-(4-methylcyclohexyl)-N-(8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;bis(1-[8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone)?

The InChIKey is BJWYETBGFYJWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H31N7O.C25H29N7.C4H6O3/c2*1-16-4-7-20(8-5-16)34-23-13-28-11-10-21(23)22-12-29-27(32-26(22)34)31-24-9-6-19-15-33(18(3)35)14-17(2)25(19)30-24;1-15-3-6-18(7-4-15)32-21-14-26-10-9-19(21)20-13-28-25(31-24(20)32)30-22-8-5-17-12-27-11-16(2)23(17)29-22;1-3(5)7-4(2)6/h2*6,9-13,16-17,20H,4-5,7-8,14-15H2,1-3H3,(H,29,30,31,32);5,8-10,13-16,18,27H,3-4,6-7,11-12H2,1-2H3,(H,28,29,30,31);1-2H3.

What are the key properties of acetyl acetate;8-(4-methylcyclohexyl)-N-(8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;bis(1-[8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone)?

acetyl acetate;8-(4-methylcyclohexyl)-N-(8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;bis(1-[8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone) has a molecular weight of 1468.83 g/mol, XLogP of 15.84, 9 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;8-(4-methylcyclohexyl)-N-(8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;bis(1-[8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone) is sourced from PubChem (CID 157372201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).