(1S,2R,4R,5Z,12R,13S,16Z)-25-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-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

C49H58N6O — CID 171342114

IUPAC(1S,2R,4R,5Z,12R,13S,16Z)-25-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-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
SMILESO[C@]12C=C(C3c4[nH]c5ccccc5c4CCN3CCc3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12
InChIInChI=1S/C49H58N6O/c56-49-24-12-4-1-2-5-13-26-53-28-22-40(48(33-53)31-34-15-7-3-6-14-27-55(34)47(48)49)39(32-49)46-45-38(36-17-9-11-19-42(36)52-45)21-29-54(46)30-23-43-44-37(20-25-50-43)35-16-8-10-18-41(35)51-44/h1,4,7-11,15-20,25,32,34,40,46-47,51-52,56H,2-3,5-6,12-14,21-24,26-31,33H2/b4-1-,15-7-/t34-,40-,46?,47+,48-,49-/m0/s1
InChIKeyWMXXFHJCNJVZDO-CLVZGIMFSA-N
MW747.04 g/mol
LogP9.02
Rot. Bonds4

About (1S,2R,4R,5Z,12R,13S,16Z)-25-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-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-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-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 171342114) has the molecular formula C49H58N6O and a molecular weight of 747.04 g/mol. Its IUPAC name is (1S,2R,4R,5Z,12R,13S,16Z)-25-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-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-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-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 CID171342114
Molecular FormulaC49H58N6O
Molecular Weight747.04 g/mol
Exact Mass746.47
IUPAC Name(1S,2R,4R,5Z,12R,13S,16Z)-25-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-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
SMILESO[C@]12C=C(C3c4[nH]c5ccccc5c4CCN3CCc3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12
InChIInChI=1S/C49H58N6O/c56-49-24-12-4-1-2-5-13-26-53-28-22-40(48(33-53)31-34-15-7-3-6-14-27-55(34)47(48)49)39(32-49)46-45-38(36-17-9-11-19-42(36)52-45)21-29-54(46)30-23-43-44-37(20-25-50-43)35-16-8-10-18-41(35)51-44/h1,4,7-11,15-20,25,32,34,40,46-47,51-52,56H,2-3,5-6,12-14,21-24,26-31,33H2/b4-1-,15-7-/t34-,40-,46?,47+,48-,49-/m0/s1
InChIKeyWMXXFHJCNJVZDO-CLVZGIMFSA-N
XLogP9.02
TPSA74.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.04
LogP ≤ 59.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5Z,12R,13S,16Z)-25-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-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-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-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 171342114) is (1S,2R,4R,5Z,12R,13S,16Z)-25-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-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-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-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-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-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[C@]12C=C(C3c4[nH]c5ccccc5c4CCN3CCc3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12.
What is the InChIKey of (1S,2R,4R,5Z,12R,13S,16Z)-25-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-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 WMXXFHJCNJVZDO-CLVZGIMFSA-N. The full InChI is InChI=1S/C49H58N6O/c56-49-24-12-4-1-2-5-13-26-53-28-22-40(48(33-53)31-34-15-7-3-6-14-27-55(34)47(48)49)39(32-49)46-45-38(36-17-9-11-19-42(36)52-45)21-29-54(46)30-23-43-44-37(20-25-50-43)35-16-8-10-18-41(35)51-44/h1,4,7-11,15-20,25,32,34,40,46-47,51-52,56H,2-3,5-6,12-14,21-24,26-31,33H2/b4-1-,15-7-/t34-,40-,46?,47+,48-,49-/m0/s1.
What are the key properties of (1S,2R,4R,5Z,12R,13S,16Z)-25-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-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-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-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 747.04 g/mol, XLogP of 9.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5Z,12R,13S,16Z)-25-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-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 171342114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).