(1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol

C36H48N4O — CID 44575452

IUPAC(1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol
SMILESO[C@]12C=C(C3=NCCc4c3[nH]c3ccccc43)[C@@H]3CCN(CC/C=C\CCCC1)C[C@@]31CC/C=C\CCCCN[C@H]12
InChIInChI=1S/C36H48N4O/c41-36-20-12-6-2-4-8-14-23-40-24-18-30(35(26-40)19-11-5-1-3-7-13-21-38-34(35)36)29(25-36)32-33-28(17-22-37-32)27-15-9-10-16-31(27)39-33/h1,4-5,8-10,15-16,25,30,34,38-39,41H,2-3,6-7,11-14,17-24,26H2/b5-1-,8-4-/t30-,34+,35-,36-/m0/s1
InChIKeyLRUDBTRYFRCTLQ-BDYONYFUSA-N
MW552.81 g/mol
LogP6.49
Rot. Bonds1

About (1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol

(1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol (PubChem CID 44575452) has the molecular formula C36H48N4O and a molecular weight of 552.81 g/mol. Its IUPAC name is (1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol.

Molecular Properties

Compound Name(1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol
PubChem CID44575452
Molecular FormulaC36H48N4O
Molecular Weight552.81 g/mol
Exact Mass552.38
IUPAC Name(1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol
SMILESO[C@]12C=C(C3=NCCc4c3[nH]c3ccccc43)[C@@H]3CCN(CC/C=C\CCCC1)C[C@@]31CC/C=C\CCCCN[C@H]12
InChIInChI=1S/C36H48N4O/c41-36-20-12-6-2-4-8-14-23-40-24-18-30(35(26-40)19-11-5-1-3-7-13-21-38-34(35)36)29(25-36)32-33-28(17-22-37-32)27-15-9-10-16-31(27)39-33/h1,4-5,8-10,15-16,25,30,34,38-39,41H,2-3,6-7,11-14,17-24,26H2/b5-1-,8-4-/t30-,34+,35-,36-/m0/s1
InChIKeyLRUDBTRYFRCTLQ-BDYONYFUSA-N
XLogP6.49
TPSA63.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 56.49
H-Bond Donors ≤ 53
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 (1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol with MolForge

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Related Compounds

(2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
CID 101348680
(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
CID 163126627
25-(2-oxido-3,9-dihydro-2H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
CID 163127291
(1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[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 91153302
(1S,2R,4R,5Z,12R,13S,16Z)-25-(2,3,4,9-tetrahydro-1H-pyrido[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 6450527
(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
(1R,2R,4R,12R,13S)-25-(9H-pyrido[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 3000767
(1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
CID 123824849
(1S,2R,4S,12R,13S,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-13-ol
CID 24854047
(1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one
CID 6509762
(6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol
CID 10627150
27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene
CID 163049252

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol?
The IUPAC name of (1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol (CID 44575452) is (1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol.
What is the SMILES notation for (1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol?
The canonical SMILES for (1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol is O[C@]12C=C(C3=NCCc4c3[nH]c3ccccc43)[C@@H]3CCN(CC/C=C\CCCC1)C[C@@]31CC/C=C\CCCCN[C@H]12.
What is the InChIKey of (1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol?
The InChIKey is LRUDBTRYFRCTLQ-BDYONYFUSA-N. The full InChI is InChI=1S/C36H48N4O/c41-36-20-12-6-2-4-8-14-23-40-24-18-30(35(26-40)19-11-5-1-3-7-13-21-38-34(35)36)29(25-36)32-33-28(17-22-37-32)27-15-9-10-16-31(27)39-33/h1,4-5,8-10,15-16,25,30,34,38-39,41H,2-3,6-7,11-14,17-24,26H2/b5-1-,8-4-/t30-,34+,35-,36-/m0/s1.
What are the key properties of (1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol?
(1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol has a molecular weight of 552.81 g/mol, XLogP of 6.49, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol is sourced from PubChem (CID 44575452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).