(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-(3,5-dimethoxyphenyl)propanamide

C31H27N3O7 — CID 95374522

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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)propanamide (PubChem CID 95374522) has the molecular formula C31H27N3O7 and a molecular weight of 553.57 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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)propanamide
• PubChem CID: 95374522
• Molecular Formula: C31H27N3O7
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.18
• 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-(3,5-dimethoxyphenyl)propanamide
• SMILES: COc1cc(NC(=O)[C@@H](C)Oc2ccc3c(c2)c2ccnc4c5ccc(OC)c(OC)c5c(=O)n3c24)cc(OC)c1
• InChI: InChI=1S/C31H27N3O7/c1-16(30(35)33-17-12-19(37-2)14-20(13-17)38-3)41-18-6-8-24-23(15-18)21-10-11-32-27-22-7-9-25(39-4)29(40-5)26(22)31(36)34(24)28(21)27/h6-16H,1-5H3,(H,33,35)/t16-/m1/s1
• InChIKey: QMMLJPVZKHJOBC-MRXNPFEDSA-N
• XLogP: 5.03
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)propanamide (CID 95374522) 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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)propanamide is COc1cc(NC(=O)[C@@H](C)Oc2ccc3c(c2)c2ccnc4c5ccc(OC)c(OC)c5c(=O)n3c24)cc(OC)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-(3,5-dimethoxyphenyl)propanamide?

The InChIKey is QMMLJPVZKHJOBC-MRXNPFEDSA-N. The full InChI is InChI=1S/C31H27N3O7/c1-16(30(35)33-17-12-19(37-2)14-20(13-17)38-3)41-18-6-8-24-23(15-18)21-10-11-32-27-22-7-9-25(39-4)29(40-5)26(22)31(36)34(24)28(21)27/h6-16H,1-5H3,(H,33,35)/t16-/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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)propanamide has a molecular weight of 553.57 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-(3,5-dimethoxyphenyl)propanamide is sourced from PubChem (CID 95374522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).