(1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol

C23H24N2O — CID 16720553

IUPAC(1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol
SMILESCN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C23H24N2O/c1-25-9-8-23-13-21-17(16-4-2-3-5-20(16)24-21)12-19(23)22(25)10-14-6-7-15(26)11-18(14)23/h2-7,11,19,22,24,26H,8-10,12-13H2,1H3/t19-,22+,23+/m0/s1
InChIKeySGSVRERBPLEULM-WWPVKYPJSA-N
MW344.46 g/mol
LogP3.79
Rot. Bonds

About (1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol

(1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol (PubChem CID 16720553) has the molecular formula C23H24N2O and a molecular weight of 344.46 g/mol. Its IUPAC name is (1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol.

Molecular Properties

Compound Name(1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol
PubChem CID16720553
Molecular FormulaC23H24N2O
Molecular Weight344.46 g/mol
Exact Mass344.19
IUPAC Name(1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol
SMILESCN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C23H24N2O/c1-25-9-8-23-13-21-17(16-4-2-3-5-20(16)24-21)12-19(23)22(25)10-14-6-7-15(26)11-18(14)23/h2-7,11,19,22,24,26H,8-10,12-13H2,1H3/t19-,22+,23+/m0/s1
InChIKeySGSVRERBPLEULM-WWPVKYPJSA-N
XLogP3.79
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol?
The IUPAC name of (1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol (CID 16720553) is (1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol.
What is the SMILES notation for (1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol?
The canonical SMILES for (1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol is CN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@H]2[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol?
The InChIKey is SGSVRERBPLEULM-WWPVKYPJSA-N. The full InChI is InChI=1S/C23H24N2O/c1-25-9-8-23-13-21-17(16-4-2-3-5-20(16)24-21)12-19(23)22(25)10-14-6-7-15(26)11-18(14)23/h2-7,11,19,22,24,26H,8-10,12-13H2,1H3/t19-,22+,23+/m0/s1.
What are the key properties of (1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol?
(1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol has a molecular weight of 344.46 g/mol, XLogP of 3.79, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaen-19-ol is sourced from PubChem (CID 16720553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).