(6E)-15-chloro-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C27H35ClN2O4 — CID 123199864

About (6E)-15-chloro-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E)-15-chloro-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 123199864) has the molecular formula C27H35ClN2O4 and a molecular weight of 487.04 g/mol. Its IUPAC name is (6E)-15-chloro-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (6E)-15-chloro-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 123199864
• Molecular Formula: C27H35ClN2O4
• Molecular Weight: 487.04 g/mol
• Exact Mass: 486.23
• IUPAC Name: (6E)-15-chloro-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: Cc1cc(C)c2c(c1Cl)CC(=NOCC(=O)N1CCC(C)CC1)C=CCC/C=C/CCOC2=O
• InChI: InChI=1S/C27H35ClN2O4/c1-19-11-13-30(14-12-19)24(31)18-34-29-22-10-8-6-4-5-7-9-15-33-27(32)25-20(2)16-21(3)26(28)23(25)17-22/h5,7-8,10,16,19H,4,6,9,11-15,17-18H2,1-3H3/b7-5+,10-8?,29-22?
• InChIKey: SPNNWOQMZXHIMP-QTZKYMAUSA-N
• XLogP: 5.58
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.04
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-15-chloro-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The IUPAC name of (6E)-15-chloro-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 123199864) is (6E)-15-chloro-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

What is the SMILES notation for (6E)-15-chloro-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The canonical SMILES for (6E)-15-chloro-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is Cc1cc(C)c2c(c1Cl)CC(=NOCC(=O)N1CCC(C)CC1)C=CCC/C=C/CCOC2=O.

What is the InChIKey of (6E)-15-chloro-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The InChIKey is SPNNWOQMZXHIMP-QTZKYMAUSA-N. The full InChI is InChI=1S/C27H35ClN2O4/c1-19-11-13-30(14-12-19)24(31)18-34-29-22-10-8-6-4-5-7-9-15-33-27(32)25-20(2)16-21(3)26(28)23(25)17-22/h5,7-8,10,16,19H,4,6,9,11-15,17-18H2,1-3H3/b7-5+,10-8?,29-22?.

What are the key properties of (6E)-15-chloro-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

(6E)-15-chloro-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 487.04 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-15-chloro-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 123199864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).