17-[(2R)-butan-2-yl]-13-hexyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C23H29N5O — CID 2038046

About 17-[(2R)-butan-2-yl]-13-hexyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-[(2R)-butan-2-yl]-13-hexyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 2038046) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 17-[(2R)-butan-2-yl]-13-hexyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

• Compound Name: 17-[(2R)-butan-2-yl]-13-hexyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
• PubChem CID: 2038046
• Molecular Formula: C23H29N5O
• Molecular Weight: 391.52 g/mol
• Exact Mass: 391.24
• IUPAC Name: 17-[(2R)-butan-2-yl]-13-hexyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
• SMILES: CCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2[C@H](C)CC
• InChI: InChI=1S/C23H29N5O/c1-5-7-8-11-14-27-16(4)24-21-19(23(27)29)20-22(28(21)15(3)6-2)26-18-13-10-9-12-17(18)25-20/h9-10,12-13,15H,5-8,11,14H2,1-4H3/t15-/m1/s1
• InChIKey: LKYDWMRDDVDDNF-OAHLLOKOSA-N
• XLogP: 5.15
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[(2R)-butan-2-yl]-13-hexyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The IUPAC name of 17-[(2R)-butan-2-yl]-13-hexyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 2038046) is 17-[(2R)-butan-2-yl]-13-hexyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

What is the SMILES notation for 17-[(2R)-butan-2-yl]-13-hexyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The canonical SMILES for 17-[(2R)-butan-2-yl]-13-hexyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is CCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2[C@H](C)CC.

What is the InChIKey of 17-[(2R)-butan-2-yl]-13-hexyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The InChIKey is LKYDWMRDDVDDNF-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H29N5O/c1-5-7-8-11-14-27-16(4)24-21-19(23(27)29)20-22(28(21)15(3)6-2)26-18-13-10-9-12-17(18)25-20/h9-10,12-13,15H,5-8,11,14H2,1-4H3/t15-/m1/s1.

What are the key properties of 17-[(2R)-butan-2-yl]-13-hexyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

17-[(2R)-butan-2-yl]-13-hexyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 391.52 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[(2R)-butan-2-yl]-13-hexyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 2038046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).