(1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene

C36H42N4O — CID 163191558

About (1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene

(1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene (PubChem CID 163191558) has the molecular formula C36H42N4O and a molecular weight of 546.76 g/mol. Its IUPAC name is (1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene.

Molecular Properties

• Compound Name: (1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene
• PubChem CID: 163191558
• Molecular Formula: C36H42N4O
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.34
• IUPAC Name: (1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene
• SMILES: C1=CCC[C@@]23C=C(c4nccc5c4[nH]c4ccccc45)[C@@H]4CCN(CCCC1)C[C@@]41C[C@@H]4C=CCCC[C@@H](O2)N4[C@H]13
• InChI: InChI=1S/C36H42N4O/c1-2-4-11-20-39-21-17-29-28(32-33-27(16-19-37-32)26-13-8-9-14-30(26)38-33)23-36(18-10-3-1)34-35(29,24-39)22-25-12-6-5-7-15-31(41-36)40(25)34/h1,3,6,8-9,12-14,16,19,23,25,29,31,34,38H,2,4-5,7,10-11,15,17-18,20-22,24H2/t25-,29-,31+,34+,35-,36-/m0/s1
• InChIKey: NAVXLCDGOVBCCD-NRCFEVRZSA-N
• XLogP: 7.22
• TPSA: 44.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene?

The IUPAC name of (1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene (CID 163191558) is (1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene.

What is the SMILES notation for (1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene?

The canonical SMILES for (1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene is C1=CCC[C@@]23C=C(c4nccc5c4[nH]c4ccccc45)[C@@H]4CCN(CCCC1)C[C@@]41C[C@@H]4C=CCCC[C@@H](O2)N4[C@H]13.

What is the InChIKey of (1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene?

The InChIKey is NAVXLCDGOVBCCD-NRCFEVRZSA-N. The full InChI is InChI=1S/C36H42N4O/c1-2-4-11-20-39-21-17-29-28(32-33-27(16-19-37-32)26-13-8-9-14-30(26)38-33)23-36(18-10-3-1)34-35(29,24-39)22-25-12-6-5-7-15-31(41-36)40(25)34/h1,3,6,8-9,12-14,16,19,23,25,29,31,34,38H,2,4-5,7,10-11,15,17-18,20-22,24H2/t25-,29-,31+,34+,35-,36-/m0/s1.

What are the key properties of (1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene?

(1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene has a molecular weight of 546.76 g/mol, XLogP of 7.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene is sourced from PubChem (CID 163191558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).