14-[[(1R,2R)-2-[(E,2R,6S)-1-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methoxy-6,7-dimethyloct-3-en-2-yl]cyclobutyl]methyl]-7-chloro-N-methyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide

C44H64ClN3O3 — CID 174035254

About 14-[[(1R,2R)-2-[(E,2R,6S)-1-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methoxy-6,7-dimethyloct-3-en-2-yl]cyclobutyl]methyl]-7-chloro-N-methyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide

14-[[(1R,2R)-2-[(E,2R,6S)-1-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methoxy-6,7-dimethyloct-3-en-2-yl]cyclobutyl]methyl]-7-chloro-N-methyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide (PubChem CID 174035254) has the molecular formula C44H64ClN3O3 and a molecular weight of 718.47 g/mol. Its IUPAC name is 14-[[(1R,2R)-2-[(E,2R,6S)-1-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methoxy-6,7-dimethyloct-3-en-2-yl]cyclobutyl]methyl]-7-chloro-N-methyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide.

Molecular Properties

• Compound Name: 14-[[(1R,2R)-2-[(E,2R,6S)-1-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methoxy-6,7-dimethyloct-3-en-2-yl]cyclobutyl]methyl]-7-chloro-N-methyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide
• PubChem CID: 174035254
• Molecular Formula: C44H64ClN3O3
• Molecular Weight: 718.47 g/mol
• Exact Mass: 717.46
• IUPAC Name: 14-[[(1R,2R)-2-[(E,2R,6S)-1-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methoxy-6,7-dimethyloct-3-en-2-yl]cyclobutyl]methyl]-7-chloro-N-methyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide
• SMILES: CNC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@](/C=C/C[C@H](C)C(C)C)(CN1CC[C@H]3CCCCC3C1)OC)CCCCc1cc(Cl)ccc1CO2
• InChI: InChI=1S/C44H64ClN3O3/c1-31(2)32(3)11-10-22-44(50-5,30-47-24-21-33-12-6-7-14-36(33)27-47)40-19-16-37(40)28-48-23-9-8-13-34-25-39(45)18-15-38(34)29-51-42-20-17-35(26-41(42)48)43(49)46-4/h10,15,17-18,20,22,25-26,31-33,36-37,40H,6-9,11-14,16,19,21,23-24,27-30H2,1-5H3,(H,46,49)/b22-10+/t32-,33+,36?,37-,40+,44-/m0/s1
• InChIKey: JSFHDCUTGIPCKZ-CTGXNKRTSA-N
• XLogP: 9.58
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.47
LogP ≤ 5	9.58
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 14-[[(1R,2R)-2-[(E,2R,6S)-1-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methoxy-6,7-dimethyloct-3-en-2-yl]cyclobutyl]methyl]-7-chloro-N-methyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide?

The IUPAC name of 14-[[(1R,2R)-2-[(E,2R,6S)-1-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methoxy-6,7-dimethyloct-3-en-2-yl]cyclobutyl]methyl]-7-chloro-N-methyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide (CID 174035254) is 14-[[(1R,2R)-2-[(E,2R,6S)-1-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methoxy-6,7-dimethyloct-3-en-2-yl]cyclobutyl]methyl]-7-chloro-N-methyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide.

What is the SMILES notation for 14-[[(1R,2R)-2-[(E,2R,6S)-1-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methoxy-6,7-dimethyloct-3-en-2-yl]cyclobutyl]methyl]-7-chloro-N-methyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide?

The canonical SMILES for 14-[[(1R,2R)-2-[(E,2R,6S)-1-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methoxy-6,7-dimethyloct-3-en-2-yl]cyclobutyl]methyl]-7-chloro-N-methyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide is CNC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@](/C=C/C[C@H](C)C(C)C)(CN1CC[C@H]3CCCCC3C1)OC)CCCCc1cc(Cl)ccc1CO2.

What is the InChIKey of 14-[[(1R,2R)-2-[(E,2R,6S)-1-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methoxy-6,7-dimethyloct-3-en-2-yl]cyclobutyl]methyl]-7-chloro-N-methyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide?

The InChIKey is JSFHDCUTGIPCKZ-CTGXNKRTSA-N. The full InChI is InChI=1S/C44H64ClN3O3/c1-31(2)32(3)11-10-22-44(50-5,30-47-24-21-33-12-6-7-14-36(33)27-47)40-19-16-37(40)28-48-23-9-8-13-34-25-39(45)18-15-38(34)29-51-42-20-17-35(26-41(42)48)43(49)46-4/h10,15,17-18,20,22,25-26,31-33,36-37,40H,6-9,11-14,16,19,21,23-24,27-30H2,1-5H3,(H,46,49)/b22-10+/t32-,33+,36?,37-,40+,44-/m0/s1.

What are the key properties of 14-[[(1R,2R)-2-[(E,2R,6S)-1-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methoxy-6,7-dimethyloct-3-en-2-yl]cyclobutyl]methyl]-7-chloro-N-methyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide?

14-[[(1R,2R)-2-[(E,2R,6S)-1-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methoxy-6,7-dimethyloct-3-en-2-yl]cyclobutyl]methyl]-7-chloro-N-methyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide has a molecular weight of 718.47 g/mol, XLogP of 9.58, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[(1R,2R)-2-[(E,2R,6S)-1-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-methoxy-6,7-dimethyloct-3-en-2-yl]cyclobutyl]methyl]-7-chloro-N-methyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide is sourced from PubChem (CID 174035254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).