(1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

C20H32N2O3 — CID 908024

About (1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

(1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (PubChem CID 908024) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is (1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.

Molecular Properties

• Compound Name: (1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
• PubChem CID: 908024
• Molecular Formula: C20H32N2O3
• Molecular Weight: 348.49 g/mol
• Exact Mass: 348.24
• IUPAC Name: (1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
• SMILES: C[C@H]1CC[C@@H]2[C@@H](CN3CCN(C)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@@H]31
• InChI: InChI=1S/C20H32N2O3/c1-13-4-5-16-14(12-22-10-8-21(3)9-11-22)17(23)24-20(16)15(13)6-7-19(2)18(20)25-19/h13-16,18H,4-12H2,1-3H3/t13-,14+,15-,16+,18+,19+,20+/m0/s1
• InChIKey: KQIOCJKZEHBBAM-LDEAWATRSA-N
• XLogP: 1.76
• TPSA: 45.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.49
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?

The IUPAC name of (1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (CID 908024) is (1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.

What is the SMILES notation for (1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?

The canonical SMILES for (1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is C[C@H]1CC[C@@H]2[C@@H](CN3CCN(C)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@@H]31.

What is the InChIKey of (1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?

The InChIKey is KQIOCJKZEHBBAM-LDEAWATRSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-13-4-5-16-14(12-22-10-8-21(3)9-11-22)17(23)24-20(16)15(13)6-7-19(2)18(20)25-19/h13-16,18H,4-12H2,1-3H3/t13-,14+,15-,16+,18+,19+,20+/m0/s1.

What are the key properties of (1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?

(1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one has a molecular weight of 348.49 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is sourced from PubChem (CID 908024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).