(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-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

C33H31N3O7 — CID 95374530

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-[2-(3,4-dimethoxyphenyl)ethyl]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-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (PubChem CID 95374530) has the molecular formula C33H31N3O7 and a molecular weight of 581.63 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-[2-(3,4-dimethoxyphenyl)ethyl]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-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
• PubChem CID: 95374530
• Molecular Formula: C33H31N3O7
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.22
• 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-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
• SMILES: COc1ccc(CCNC(=O)[C@@H](C)Oc2ccc3c(c2)c2ccnc4c5ccc(OC)c(OC)c5c(=O)n3c24)cc1OC
• InChI: InChI=1S/C33H31N3O7/c1-18(32(37)35-14-12-19-6-10-25(39-2)27(16-19)41-4)43-20-7-9-24-23(17-20)21-13-15-34-29-22-8-11-26(40-3)31(42-5)28(22)33(38)36(24)30(21)29/h6-11,13,15-18H,12,14H2,1-5H3,(H,35,37)/t18-/m1/s1
• InChIKey: YNXUUGHFHGXAPY-GOSISDBHSA-N
• XLogP: 4.75
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	4.75
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-[2-(3,4-dimethoxyphenyl)ethyl]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-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (CID 95374530) 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-[2-(3,4-dimethoxyphenyl)ethyl]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-[2-(3,4-dimethoxyphenyl)ethyl]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-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)[C@@H](C)Oc2ccc3c(c2)c2ccnc4c5ccc(OC)c(OC)c5c(=O)n3c24)cc1OC.

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-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?

The InChIKey is YNXUUGHFHGXAPY-GOSISDBHSA-N. The full InChI is InChI=1S/C33H31N3O7/c1-18(32(37)35-14-12-19-6-10-25(39-2)27(16-19)41-4)43-20-7-9-24-23(17-20)21-13-15-34-29-22-8-11-26(40-3)31(42-5)28(22)33(38)36(24)30(21)29/h6-11,13,15-18H,12,14H2,1-5H3,(H,35,37)/t18-/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-[2-(3,4-dimethoxyphenyl)ethyl]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-[2-(3,4-dimethoxyphenyl)ethyl]propanamide has a molecular weight of 581.63 g/mol, XLogP of 4.75, 10 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-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 95374530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).