(2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(3-methoxyphenyl)methyl]propanamide

C31H27N3O6 — CID 95374535

About (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(3-methoxyphenyl)methyl]propanamide

(2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 95374535) has the molecular formula C31H27N3O6 and a molecular weight of 537.57 g/mol. Its IUPAC name is (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(3-methoxyphenyl)methyl]propanamide
• PubChem CID: 95374535
• Molecular Formula: C31H27N3O6
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.19
• IUPAC Name: (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(3-methoxyphenyl)methyl]propanamide
• SMILES: COc1cccc(CNC(=O)[C@@H](C)Oc2ccc3c(c2)c2ccnc4c5ccc(OC)c(OC)c5c(=O)n3c24)c1
• InChI: InChI=1S/C31H27N3O6/c1-17(30(35)33-16-18-6-5-7-19(14-18)37-2)40-20-8-10-24-23(15-20)21-12-13-32-27-22-9-11-25(38-3)29(39-4)26(22)31(36)34(24)28(21)27/h5-15,17H,16H2,1-4H3,(H,33,35)/t17-/m1/s1
• InChIKey: VALOHJBUXUGJGV-QGZVFWFLSA-N
• XLogP: 4.70
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(3-methoxyphenyl)methyl]propanamide?

The IUPAC name of (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(3-methoxyphenyl)methyl]propanamide (CID 95374535) is (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(3-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(3-methoxyphenyl)methyl]propanamide?

The canonical SMILES for (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(3-methoxyphenyl)methyl]propanamide is COc1cccc(CNC(=O)[C@@H](C)Oc2ccc3c(c2)c2ccnc4c5ccc(OC)c(OC)c5c(=O)n3c24)c1.

What is the InChIKey of (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(3-methoxyphenyl)methyl]propanamide?

The InChIKey is VALOHJBUXUGJGV-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H27N3O6/c1-17(30(35)33-16-18-6-5-7-19(14-18)37-2)40-20-8-10-24-23(15-20)21-12-13-32-27-22-9-11-25(38-3)29(39-4)26(22)31(36)34(24)28(21)27/h5-15,17H,16H2,1-4H3,(H,33,35)/t17-/m1/s1.

What are the key properties of (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(3-methoxyphenyl)methyl]propanamide?

(2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 537.57 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 95374535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).