1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone

C36H45N3O4 — CID 155540770

About 1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone (PubChem CID 155540770) has the molecular formula C36H45N3O4 and a molecular weight of 583.77 g/mol. Its IUPAC name is 1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 155540770
• Molecular Formula: C36H45N3O4
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.34
• IUPAC Name: 1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone
• SMILES: COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(N6CCN(C(C)=O)CC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
• InChI: InChI=1S/C36H45N3O4/c1-23(40)37-16-18-38(19-17-37)27-9-6-25(7-10-27)28-21-34-12-13-36(28,42-3)33-35(34)14-15-39(22-24-4-5-24)30(34)20-26-8-11-29(41-2)32(43-33)31(26)35/h6-11,24,28,30,33H,4-5,12-22H2,1-3H3/t28-,30-,33-,34-,35+,36-/m1/s1
• InChIKey: WLYCVORMFCAGGZ-QTDSEMIKSA-N
• XLogP: 4.76
• TPSA: 54.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone (CID 155540770) is 1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone is COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(N6CCN(C(C)=O)CC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315.

What is the InChIKey of 1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone?

The InChIKey is WLYCVORMFCAGGZ-QTDSEMIKSA-N. The full InChI is InChI=1S/C36H45N3O4/c1-23(40)37-16-18-38(19-17-37)27-9-6-25(7-10-27)28-21-34-12-13-36(28,42-3)33-35(34)14-15-39(22-24-4-5-24)30(34)20-26-8-11-29(41-2)32(43-33)31(26)35/h6-11,24,28,30,33H,4-5,12-22H2,1-3H3/t28-,30-,33-,34-,35+,36-/m1/s1.

What are the key properties of 1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone?

1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 583.77 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155540770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).