(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

C36H46N4O — CID 24854047

IUPAC(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
SMILESO[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3CCCCCCN3[C@H]12
InChIInChI=1S/C36H46N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,8-9,14-16,19,24,26,30,34,38,41H,2-3,5-7,10-13,17-18,20-23,25H2/b4-1-/t26-,30+,34+,35-,36-/m0/s1
InChIKeyNDTBNCBZGFIGSO-TXEXIQKLSA-N
MW550.79 g/mol
LogP7.08
Rot. Bonds1

About (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

(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 (PubChem CID 24854047) has the molecular formula C36H46N4O and a molecular weight of 550.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24854047
Molecular FormulaC36H46N4O
Molecular Weight550.79 g/mol
Exact Mass550.37
IUPAC Name(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
SMILESO[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3CCCCCCN3[C@H]12
InChIInChI=1S/C36H46N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,8-9,14-16,19,24,26,30,34,38,41H,2-3,5-7,10-13,17-18,20-23,25H2/b4-1-/t26-,30+,34+,35-,36-/m0/s1
InChIKeyNDTBNCBZGFIGSO-TXEXIQKLSA-N
XLogP7.08
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.79
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3CCCCCCN3[C@H]12.
What is the InChIKey of (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?
The InChIKey is NDTBNCBZGFIGSO-TXEXIQKLSA-N. The full InChI is InChI=1S/C36H46N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,8-9,14-16,19,24,26,30,34,38,41H,2-3,5-7,10-13,17-18,20-23,25H2/b4-1-/t26-,30+,34+,35-,36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 550.79 g/mol, XLogP of 7.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24854047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).