2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile

C36H40N4O7 — CID 131947024

About 2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile

2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile (PubChem CID 131947024) has the molecular formula C36H40N4O7 and a molecular weight of 640.74 g/mol. Its IUPAC name is 2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile
• PubChem CID: 131947024
• Molecular Formula: C36H40N4O7
• Molecular Weight: 640.74 g/mol
• Exact Mass: 640.29
• IUPAC Name: 2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile
• SMILES: COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccccc3C#N)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O
• InChI: InChI=1S/C36H40N4O7/c1-44-18-6-16-39-23-34(41)38-30-22-40(36(43)29-10-4-3-8-27(29)21-37)17-15-31(30)46-24-26-7-5-9-28(19-26)47-32-13-11-25(12-14-35(39)42)20-33(32)45-2/h3-5,7-11,13,19-20,30-31H,6,12,14-18,22-24H2,1-2H3,(H,38,41)/t30-,31+/m0/s1
• InChIKey: PKDXAVUHKSAZEB-IOWSJCHKSA-N
• XLogP: 4.09
• TPSA: 130.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.74
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile?

The IUPAC name of 2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile (CID 131947024) is 2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile.

What is the SMILES notation for 2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile?

The canonical SMILES for 2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile is COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccccc3C#N)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O.

What is the InChIKey of 2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile?

The InChIKey is PKDXAVUHKSAZEB-IOWSJCHKSA-N. The full InChI is InChI=1S/C36H40N4O7/c1-44-18-6-16-39-23-34(41)38-30-22-40(36(43)29-10-4-3-8-27(29)21-37)17-15-31(30)46-24-26-7-5-9-28(19-26)47-32-13-11-25(12-14-35(39)42)20-33(32)45-2/h3-5,7-11,13,19-20,30-31H,6,12,14-18,22-24H2,1-2H3,(H,38,41)/t30-,31+/m0/s1.

What are the key properties of 2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile?

2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile has a molecular weight of 640.74 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile is sourced from PubChem (CID 131947024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).