N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide

C33H38N2O4 — CID 91225552

About N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide

N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide (PubChem CID 91225552) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide
• PubChem CID: 91225552
• Molecular Formula: C33H38N2O4
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.28
• IUPAC Name: N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide
• SMILES: COc1ccc2c3c1OC1[C@@]4(OC)C=C[C@@]5(CC4NC(=O)CCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
• InChI: InChI=1S/C33H38N2O4/c1-37-24-12-11-23-18-26-31-14-15-33(38-2,25(19-31)34-27(36)13-10-21-6-4-3-5-7-21)30-32(31,28(23)29(24)39-30)16-17-35(26)20-22-8-9-22/h3-7,11-12,14-15,22,25-26,30H,8-10,13,16-20H2,1-2H3,(H,34,36)/t25?,26-,30?,31-,32+,33-/m1/s1
• InChIKey: HAEIUKWWNYHOIP-CRHAHICFSA-N
• XLogP: 4.20
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide?

The IUPAC name of N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide (CID 91225552) is N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide.

What is the SMILES notation for N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide?

The canonical SMILES for N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide is COc1ccc2c3c1OC1[C@@]4(OC)C=C[C@@]5(CC4NC(=O)CCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315.

What is the InChIKey of N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide?

The InChIKey is HAEIUKWWNYHOIP-CRHAHICFSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-37-24-12-11-23-18-26-31-14-15-33(38-2,25(19-31)34-27(36)13-10-21-6-4-3-5-7-21)30-32(31,28(23)29(24)39-30)16-17-35(26)20-22-8-9-22/h3-7,11-12,14-15,22,25-26,30H,8-10,13,16-20H2,1-2H3,(H,34,36)/t25?,26-,30?,31-,32+,33-/m1/s1.

What are the key properties of N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide?

N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide has a molecular weight of 526.68 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-3-phenylpropanamide is sourced from PubChem (CID 91225552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).