(10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one

C32H40N4O5 — CID 131892439

About (10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one

(10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one (PubChem CID 131892439) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is (10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one.

Molecular Properties

• Compound Name: (10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one
• PubChem CID: 131892439
• Molecular Formula: C32H40N4O5
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30
• IUPAC Name: (10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one
• SMILES: COCCCN1CC(=O)N[C@H]2CN(Cc3cccnc3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1
• InChI: InChI=1S/C32H40N4O5/c1-38-15-5-13-35-19-24-9-10-30(39-2)31(17-24)41-27-8-3-6-25(16-27)23-40-29-11-14-36(20-26-7-4-12-33-18-26)21-28(29)34-32(37)22-35/h3-4,6-10,12,16-18,28-29H,5,11,13-15,19-23H2,1-2H3,(H,34,37)/t28-,29+/m0/s1
• InChIKey: FWRLZBPJTSFHBN-URLMMPGGSA-N
• XLogP: 4.01
• TPSA: 85.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	4.01
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 (10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one?

The IUPAC name of (10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one (CID 131892439) is (10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one.

What is the SMILES notation for (10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one?

The canonical SMILES for (10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one is COCCCN1CC(=O)N[C@H]2CN(Cc3cccnc3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1.

What is the InChIKey of (10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one?

The InChIKey is FWRLZBPJTSFHBN-URLMMPGGSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-38-15-5-13-35-19-24-9-10-30(39-2)31(17-24)41-27-8-3-6-25(16-27)23-40-29-11-14-36(20-26-7-4-12-33-18-26)21-28(29)34-32(37)22-35/h3-4,6-10,12,16-18,28-29H,5,11,13-15,19-23H2,1-2H3,(H,34,37)/t28-,29+/m0/s1.

What are the key properties of (10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one?

(10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one has a molecular weight of 560.70 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one is sourced from PubChem (CID 131892439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).