(1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol

C36H44N4O2 — CID 73352067

IUPAC(1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol
SMILESO[C@H]1/C=C\C[C@]2(O)C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12
InChIInChI=1S/C36H44N4O2/c41-26-11-6-8-19-39-21-16-30-29(32-33-28(15-18-37-32)27-13-4-5-14-31(27)38-33)23-36(42,17-9-12-26)34-35(30,24-39)22-25-10-3-1-2-7-20-40(25)34/h3-5,9-10,12-15,18,23,25-26,30,34,38,41-42H,1-2,6-8,11,16-17,19-22,24H2/b10-3-,12-9-/t25-,26+,30-,34+,35-,36-/m0/s1
InChIKeyMEENDJHJWGTWGE-DZTXGRHRSA-N
MW564.77 g/mol
LogP5.83
Rot. Bonds1

About (1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol

(1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol (PubChem CID 73352067) has the molecular formula C36H44N4O2 and a molecular weight of 564.77 g/mol. Its IUPAC name is (1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol.

Molecular Properties

Compound Name(1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol
PubChem CID73352067
Molecular FormulaC36H44N4O2
Molecular Weight564.77 g/mol
Exact Mass564.35
IUPAC Name(1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol
SMILESO[C@H]1/C=C\C[C@]2(O)C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12
InChIInChI=1S/C36H44N4O2/c41-26-11-6-8-19-39-21-16-30-29(32-33-28(15-18-37-32)27-13-4-5-14-31(27)38-33)23-36(42,17-9-12-26)34-35(30,24-39)22-25-10-3-1-2-7-20-40(25)34/h3-5,9-10,12-15,18,23,25-26,30,34,38,41-42H,1-2,6-8,11,16-17,19-22,24H2/b10-3-,12-9-/t25-,26+,30-,34+,35-,36-/m0/s1
InChIKeyMEENDJHJWGTWGE-DZTXGRHRSA-N
XLogP5.83
TPSA75.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol?
The IUPAC name of (1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol (CID 73352067) is (1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol.
What is the SMILES notation for (1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol?
The canonical SMILES for (1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol is O[C@H]1/C=C\C[C@]2(O)C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12.
What is the InChIKey of (1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol?
The InChIKey is MEENDJHJWGTWGE-DZTXGRHRSA-N. The full InChI is InChI=1S/C36H44N4O2/c41-26-11-6-8-19-39-21-16-30-29(32-33-28(15-18-37-32)27-13-4-5-14-31(27)38-33)23-36(42,17-9-12-26)34-35(30,24-39)22-25-10-3-1-2-7-20-40(25)34/h3-5,9-10,12-15,18,23,25-26,30,34,38,41-42H,1-2,6-8,11,16-17,19-22,24H2/b10-3-,12-9-/t25-,26+,30-,34+,35-,36-/m0/s1.
What are the key properties of (1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol?
(1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol has a molecular weight of 564.77 g/mol, XLogP of 5.83, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol is sourced from PubChem (CID 73352067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).