cyclopropanecarboxylic acid;10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] cyclopropanecarboxylate

C48H54N8O7 — CID 159088981

About cyclopropanecarboxylic acid;10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] cyclopropanecarboxylate

cyclopropanecarboxylic acid;10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] cyclopropanecarboxylate (PubChem CID 159088981) has the molecular formula C48H54N8O7 and a molecular weight of 855.01 g/mol. Its IUPAC name is cyclopropanecarboxylic acid;10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] cyclopropanecarboxylate.

Molecular Properties

• Compound Name: cyclopropanecarboxylic acid;10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] cyclopropanecarboxylate
• PubChem CID: 159088981
• Molecular Formula: C48H54N8O7
• Molecular Weight: 855.01 g/mol
• Exact Mass: 854.41
• IUPAC Name: cyclopropanecarboxylic acid;10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] cyclopropanecarboxylate
• SMILES: CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.CCN(CC)CCNc1ccc2ncn3c4ccc(OC(=O)C5CC5)cc4c(=O)c1c23.O=C(O)C1CC1
• InChI: InChI=1S/C24H26N4O3.C20H22N4O2.C4H6O2/c1-3-27(4-2)12-11-25-18-8-9-19-22-21(18)23(29)17-13-16(31-24(30)15-5-6-15)7-10-20(17)28(22)14-26-19;1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16;5-4(6)3-1-2-3/h7-10,13-15,25H,3-6,11-12H2,1-2H3;5-8,11-12,21,25H,3-4,9-10H2,1-2H3;3H,1-2H2,(H,5,6)
• InChIKey: KBUVJXKXXNBPRF-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 183.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.01
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarboxylic acid;10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] cyclopropanecarboxylate?

The IUPAC name of cyclopropanecarboxylic acid;10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] cyclopropanecarboxylate (CID 159088981) is cyclopropanecarboxylic acid;10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] cyclopropanecarboxylate.

What is the SMILES notation for cyclopropanecarboxylic acid;10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] cyclopropanecarboxylate?

The canonical SMILES for cyclopropanecarboxylic acid;10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] cyclopropanecarboxylate is CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.CCN(CC)CCNc1ccc2ncn3c4ccc(OC(=O)C5CC5)cc4c(=O)c1c23.O=C(O)C1CC1.

What is the InChIKey of cyclopropanecarboxylic acid;10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] cyclopropanecarboxylate?

The InChIKey is KBUVJXKXXNBPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3.C20H22N4O2.C4H6O2/c1-3-27(4-2)12-11-25-18-8-9-19-22-21(18)23(29)17-13-16(31-24(30)15-5-6-15)7-10-20(17)28(22)14-26-19;1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16;5-4(6)3-1-2-3/h7-10,13-15,25H,3-6,11-12H2,1-2H3;5-8,11-12,21,25H,3-4,9-10H2,1-2H3;3H,1-2H2,(H,5,6).

What are the key properties of cyclopropanecarboxylic acid;10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] cyclopropanecarboxylate?

cyclopropanecarboxylic acid;10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] cyclopropanecarboxylate has a molecular weight of 855.01 g/mol, XLogP of 6.89, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanecarboxylic acid;10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] cyclopropanecarboxylate is sourced from PubChem (CID 159088981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).