(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-(pyridin-4-ylmethyl)propanamide

C29H24N4O5 — CID 40826677

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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)propanamide (PubChem CID 40826677) has the molecular formula C29H24N4O5 and a molecular weight of 508.53 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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)propanamide
• PubChem CID: 40826677
• Molecular Formula: C29H24N4O5
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.17
• 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-(pyridin-4-ylmethyl)propanamide
• SMILES: COc1ccc2c(c1OC)c(=O)n1c3ccc(O[C@H](C)C(=O)NCc4ccncc4)cc3c3ccnc2c31
• InChI: InChI=1S/C29H24N4O5/c1-16(28(34)32-15-17-8-11-30-12-9-17)38-18-4-6-22-21(14-18)19-10-13-31-25-20-5-7-23(36-2)27(37-3)24(20)29(35)33(22)26(19)25/h4-14,16H,15H2,1-3H3,(H,32,34)/t16-/m1/s1
• InChIKey: CKWKWCKQEJWZKS-MRXNPFEDSA-N
• XLogP: 4.09
• TPSA: 104.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	4.09
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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)propanamide (CID 40826677) 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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)propanamide is COc1ccc2c(c1OC)c(=O)n1c3ccc(O[C@H](C)C(=O)NCc4ccncc4)cc3c3ccnc2c31.

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-(pyridin-4-ylmethyl)propanamide?

The InChIKey is CKWKWCKQEJWZKS-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H24N4O5/c1-16(28(34)32-15-17-8-11-30-12-9-17)38-18-4-6-22-21(14-18)19-10-13-31-25-20-5-7-23(36-2)27(37-3)24(20)29(35)33(22)26(19)25/h4-14,16H,15H2,1-3H3,(H,32,34)/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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)propanamide has a molecular weight of 508.53 g/mol, XLogP of 4.09, 7 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-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 40826677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).