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

C49H60N6O — CID 25195308

IUPAC(1S,2R,5Z,12R,13S,16Z)-25-[(1R)-2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
SMILESO[C@]12C=C([C@@H]3c4[nH]c5ccccc5c4CCN3CCc3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31CC/C=C\CCCCN[C@H]12
InChIInChI=1S/C49H60N6O/c56-49-26-14-6-2-4-8-16-29-54-30-23-40(48(34-54)25-13-5-1-3-7-15-27-51-47(48)49)39(33-49)46-45-38(36-18-10-12-20-42(36)53-45)22-31-55(46)32-24-43-44-37(21-28-50-43)35-17-9-11-19-41(35)52-44/h1-2,5-6,9-12,17-21,28,33,40,46-47,51-53,56H,3-4,7-8,13-16,22-27,29-32,34H2/b5-1-,6-2-/t40-,46+,47+,48-,49-/m0/s1
InChIKeyBVDWQDIVSFXTSM-NVKYWLNMSA-N
MW749.06 g/mol
LogP9.32
Rot. Bonds4

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

(1S,2R,5Z,12R,13S,16Z)-25-[(1R)-2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol (PubChem CID 25195308) has the molecular formula C49H60N6O and a molecular weight of 749.06 g/mol. Its IUPAC name is (1S,2R,5Z,12R,13S,16Z)-25-[(1R)-2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol.

Molecular Properties

Compound Name(1S,2R,5Z,12R,13S,16Z)-25-[(1R)-2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
PubChem CID25195308
Molecular FormulaC49H60N6O
Molecular Weight749.06 g/mol
Exact Mass748.48
IUPAC Name(1S,2R,5Z,12R,13S,16Z)-25-[(1R)-2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
SMILESO[C@]12C=C([C@@H]3c4[nH]c5ccccc5c4CCN3CCc3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31CC/C=C\CCCCN[C@H]12
InChIInChI=1S/C49H60N6O/c56-49-26-14-6-2-4-8-16-29-54-30-23-40(48(34-54)25-13-5-1-3-7-15-27-51-47(48)49)39(33-49)46-45-38(36-18-10-12-20-42(36)53-45)22-31-55(46)32-24-43-44-37(21-28-50-43)35-17-9-11-19-41(35)52-44/h1-2,5-6,9-12,17-21,28,33,40,46-47,51-53,56H,3-4,7-8,13-16,22-27,29-32,34H2/b5-1-,6-2-/t40-,46+,47+,48-,49-/m0/s1
InChIKeyBVDWQDIVSFXTSM-NVKYWLNMSA-N
XLogP9.32
TPSA83.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.06
LogP ≤ 59.32
H-Bond Donors ≤ 54
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'}

Analyze (1S,2R,5Z,12R,13S,16Z)-25-[(1R)-2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5Z,12R,13S,16Z)-25-[(1R)-2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol?
The IUPAC name of (1S,2R,5Z,12R,13S,16Z)-25-[(1R)-2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol (CID 25195308) is (1S,2R,5Z,12R,13S,16Z)-25-[(1R)-2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol.
What is the SMILES notation for (1S,2R,5Z,12R,13S,16Z)-25-[(1R)-2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol?
The canonical SMILES for (1S,2R,5Z,12R,13S,16Z)-25-[(1R)-2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol is O[C@]12C=C([C@@H]3c4[nH]c5ccccc5c4CCN3CCc3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31CC/C=C\CCCCN[C@H]12.
What is the InChIKey of (1S,2R,5Z,12R,13S,16Z)-25-[(1R)-2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol?
The InChIKey is BVDWQDIVSFXTSM-NVKYWLNMSA-N. The full InChI is InChI=1S/C49H60N6O/c56-49-26-14-6-2-4-8-16-29-54-30-23-40(48(34-54)25-13-5-1-3-7-15-27-51-47(48)49)39(33-49)46-45-38(36-18-10-12-20-42(36)53-45)22-31-55(46)32-24-43-44-37(21-28-50-43)35-17-9-11-19-41(35)52-44/h1-2,5-6,9-12,17-21,28,33,40,46-47,51-53,56H,3-4,7-8,13-16,22-27,29-32,34H2/b5-1-,6-2-/t40-,46+,47+,48-,49-/m0/s1.
What are the key properties of (1S,2R,5Z,12R,13S,16Z)-25-[(1R)-2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol?
(1S,2R,5Z,12R,13S,16Z)-25-[(1R)-2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol has a molecular weight of 749.06 g/mol, XLogP of 9.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5Z,12R,13S,16Z)-25-[(1R)-2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol is sourced from PubChem (CID 25195308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).