(1S,2R,4R,5Z,12R,13S,16Z)-25-(2-methyl-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

C37H50N4O — CID 10483057

IUPAC(1S,2R,4R,5Z,12R,13S,16Z)-25-(2-methyl-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
SMILESCN1CCc2c([nH]c3ccccc23)C1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@@H]4/C=C\CCCCN4[C@H]12)C3
InChIInChI=1S/C37H50N4O/c1-39-22-17-29-28-15-9-10-16-32(28)38-33(29)34(39)30-25-37(42)19-11-5-2-3-6-12-20-40-23-18-31(30)36(26-40)24-27-14-8-4-7-13-21-41(27)35(36)37/h2,5,8-10,14-16,25,27,31,34-35,38,42H,3-4,6-7,11-13,17-24,26H2,1H3/b5-2-,14-8-/t27-,31-,34?,35+,36-,37-/m0/s1
InChIKeySXCGYMQYLYUUDT-ZRLGDPAISA-N
MW566.83 g/mol
LogP6.38
Rot. Bonds1

About (1S,2R,4R,5Z,12R,13S,16Z)-25-(2-methyl-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,4R,5Z,12R,13S,16Z)-25-(2-methyl-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 10483057) has the molecular formula C37H50N4O and a molecular weight of 566.83 g/mol. Its IUPAC name is (1S,2R,4R,5Z,12R,13S,16Z)-25-(2-methyl-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,4R,5Z,12R,13S,16Z)-25-(2-methyl-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 CID10483057
Molecular FormulaC37H50N4O
Molecular Weight566.83 g/mol
Exact Mass566.40
IUPAC Name(1S,2R,4R,5Z,12R,13S,16Z)-25-(2-methyl-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
SMILESCN1CCc2c([nH]c3ccccc23)C1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@@H]4/C=C\CCCCN4[C@H]12)C3
InChIInChI=1S/C37H50N4O/c1-39-22-17-29-28-15-9-10-16-32(28)38-33(29)34(39)30-25-37(42)19-11-5-2-3-6-12-20-40-23-18-31(30)36(26-40)24-27-14-8-4-7-13-21-41(27)35(36)37/h2,5,8-10,14-16,25,27,31,34-35,38,42H,3-4,6-7,11-13,17-24,26H2,1H3/b5-2-,14-8-/t27-,31-,34?,35+,36-,37-/m0/s1
InChIKeySXCGYMQYLYUUDT-ZRLGDPAISA-N
XLogP6.38
TPSA45.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,5Z,12R,13S,16Z)-25-(2-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5Z,12R,13S,16Z)-25-(2-methyl-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,4R,5Z,12R,13S,16Z)-25-(2-methyl-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 10483057) is (1S,2R,4R,5Z,12R,13S,16Z)-25-(2-methyl-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,4R,5Z,12R,13S,16Z)-25-(2-methyl-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,4R,5Z,12R,13S,16Z)-25-(2-methyl-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 CN1CCc2c([nH]c3ccccc23)C1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@@H]4/C=C\CCCCN4[C@H]12)C3.
What is the InChIKey of (1S,2R,4R,5Z,12R,13S,16Z)-25-(2-methyl-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 SXCGYMQYLYUUDT-ZRLGDPAISA-N. The full InChI is InChI=1S/C37H50N4O/c1-39-22-17-29-28-15-9-10-16-32(28)38-33(29)34(39)30-25-37(42)19-11-5-2-3-6-12-20-40-23-18-31(30)36(26-40)24-27-14-8-4-7-13-21-41(27)35(36)37/h2,5,8-10,14-16,25,27,31,34-35,38,42H,3-4,6-7,11-13,17-24,26H2,1H3/b5-2-,14-8-/t27-,31-,34?,35+,36-,37-/m0/s1.
What are the key properties of (1S,2R,4R,5Z,12R,13S,16Z)-25-(2-methyl-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,4R,5Z,12R,13S,16Z)-25-(2-methyl-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 566.83 g/mol, XLogP of 6.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5Z,12R,13S,16Z)-25-(2-methyl-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 10483057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).