(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

About (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol (PubChem CID 163122573) has the molecular formula C36H47N4O2- and a molecular weight of 567.80 g/mol. Its IUPAC name is (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol.

Molecular Properties

Compound Name	(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
PubChem CID	163122573
Molecular Formula	C36H47N4O2-
Molecular Weight	567.80 g/mol
Exact Mass	567.37
IUPAC Name	(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
SMILES	[O-]N1CCc2c([nH]c3ccccc23)C1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(CC4/C=C\CCCCN4[C@H]12)C3
InChI	InChI=1S/C36H47N4O2/c41-36-18-10-4-1-2-5-11-19-38-21-17-30(35(25-38)23-26-13-7-3-6-12-20-39(26)34(35)36)29(24-36)33-32-28(16-22-40(33)42)27-14-8-9-15-31(27)37-32/h1,4,7-9,13-15,24,26,30,33-34,37,41H,2-3,5-6,10-12,16-23,25H2/q-1/b4-1-,13-7-/t26?,30-,33?,34+,35-,36-/m0/s1
InChIKey	UFRYZKFUQFDMBN-FPUPDBDDSA-N
XLogP	6.25
TPSA	68.80 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	1
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.80
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?

The IUPAC name of (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol (CID 163122573) is (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol.

What is the SMILES notation for (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?

The canonical SMILES for (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol is [O-]N1CCc2c([nH]c3ccccc23)C1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(CC4/C=C\CCCCN4[C@H]12)C3.

What is the InChIKey of (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?

The InChIKey is UFRYZKFUQFDMBN-FPUPDBDDSA-N. The full InChI is InChI=1S/C36H47N4O2/c41-36-18-10-4-1-2-5-11-19-38-21-17-30(35(25-38)23-26-13-7-3-6-12-20-39(26)34(35)36)29(24-36)33-32-28(16-22-40(33)42)27-14-8-9-15-31(27)37-32/h1,4,7-9,13-15,24,26,30,33-34,37,41H,2-3,5-6,10-12,16-23,25H2/q-1/b4-1-,13-7-/t26?,30-,33?,34+,35-,36-/m0/s1.

What are the key properties of (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?

(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol has a molecular weight of 567.80 g/mol, XLogP of 6.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol is sourced from PubChem (CID 163122573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).