(E)-3-(4-chlorophenyl)-N-[[(1S,2S,6R,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]prop-2-enamide

C31H35ClN2O4 — CID 71459948

About (E)-3-(4-chlorophenyl)-N-[[(1S,2S,6R,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[(1S,2S,6R,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]prop-2-enamide (PubChem CID 71459948) has the molecular formula C31H35ClN2O4 and a molecular weight of 535.08 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[(1S,2S,6R,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-N-[[(1S,2S,6R,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]prop-2-enamide
• PubChem CID: 71459948
• Molecular Formula: C31H35ClN2O4
• Molecular Weight: 535.08 g/mol
• Exact Mass: 534.23
• IUPAC Name: (E)-3-(4-chlorophenyl)-N-[[(1S,2S,6R,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]prop-2-enamide
• SMILES: COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc(Cl)cc4)[C@@H](C2)N(C)CC[C@]315
• InChI: InChI=1S/C31H35ClN2O4/c1-34-15-14-30-26-20-7-10-23(36-2)27(26)38-28(30)31(37-3)13-12-29(30,24(34)16-20)17-21(31)18-33-25(35)11-6-19-4-8-22(32)9-5-19/h4-11,21,24,28H,12-18H2,1-3H3,(H,33,35)/b11-6+/t21-,24-,28-,29-,30+,31+/m1/s1
• InChIKey: KODQXFPDEKACDT-WJCIMCJESA-N
• XLogP: 4.62
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.08
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[(1S,2S,6R,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[(1S,2S,6R,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]prop-2-enamide (CID 71459948) is (E)-3-(4-chlorophenyl)-N-[[(1S,2S,6R,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[(1S,2S,6R,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[(1S,2S,6R,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]prop-2-enamide is COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc(Cl)cc4)[C@@H](C2)N(C)CC[C@]315.

What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[(1S,2S,6R,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]prop-2-enamide?

The InChIKey is KODQXFPDEKACDT-WJCIMCJESA-N. The full InChI is InChI=1S/C31H35ClN2O4/c1-34-15-14-30-26-20-7-10-23(36-2)27(26)38-28(30)31(37-3)13-12-29(30,24(34)16-20)17-21(31)18-33-25(35)11-6-19-4-8-22(32)9-5-19/h4-11,21,24,28H,12-18H2,1-3H3,(H,33,35)/b11-6+/t21-,24-,28-,29-,30+,31+/m1/s1.

What are the key properties of (E)-3-(4-chlorophenyl)-N-[[(1S,2S,6R,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]prop-2-enamide?

(E)-3-(4-chlorophenyl)-N-[[(1S,2S,6R,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]prop-2-enamide has a molecular weight of 535.08 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-N-[[(1S,2S,6R,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]prop-2-enamide is sourced from PubChem (CID 71459948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).