(1S,13R,14R)-24-ethyl-19-methoxy-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-20-ol

C25H28N2O2 — CID 10524344

IUPAC(1S,13R,14R)-24-ethyl-19-methoxy-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-20-ol
SMILESCCN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@H]2[C@H]1Cc1ccc(OC)c(O)c13
InChIInChI=1S/C25H28N2O2/c1-3-27-11-10-25-14-20-17(16-6-4-5-7-19(16)26-20)13-18(25)21(27)12-15-8-9-22(29-2)24(28)23(15)25/h4-9,18,21,26,28H,3,10-14H2,1-2H3/t18-,21+,25-/m0/s1
InChIKeyFMNRIXJRUJNSBN-HCYUJWNOSA-N
MW388.51 g/mol
LogP4.19
Rot. Bonds2

About (1S,13R,14R)-24-ethyl-19-methoxy-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-20-ol

(1S,13R,14R)-24-ethyl-19-methoxy-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-20-ol (PubChem CID 10524344) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (1S,13R,14R)-24-ethyl-19-methoxy-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-20-ol.

Molecular Properties

Compound Name(1S,13R,14R)-24-ethyl-19-methoxy-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-20-ol
PubChem CID10524344
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name(1S,13R,14R)-24-ethyl-19-methoxy-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-20-ol
SMILESCCN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@H]2[C@H]1Cc1ccc(OC)c(O)c13
InChIInChI=1S/C25H28N2O2/c1-3-27-11-10-25-14-20-17(16-6-4-5-7-19(16)26-20)13-18(25)21(27)12-15-8-9-22(29-2)24(28)23(15)25/h4-9,18,21,26,28H,3,10-14H2,1-2H3/t18-,21+,25-/m0/s1
InChIKeyFMNRIXJRUJNSBN-HCYUJWNOSA-N
XLogP4.19
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14R)-24-ethyl-19-methoxy-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-20-ol?
The IUPAC name of (1S,13R,14R)-24-ethyl-19-methoxy-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-20-ol (CID 10524344) is (1S,13R,14R)-24-ethyl-19-methoxy-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-20-ol.
What is the SMILES notation for (1S,13R,14R)-24-ethyl-19-methoxy-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-20-ol?
The canonical SMILES for (1S,13R,14R)-24-ethyl-19-methoxy-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-20-ol is CCN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@H]2[C@H]1Cc1ccc(OC)c(O)c13.
What is the InChIKey of (1S,13R,14R)-24-ethyl-19-methoxy-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-20-ol?
The InChIKey is FMNRIXJRUJNSBN-HCYUJWNOSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-3-27-11-10-25-14-20-17(16-6-4-5-7-19(16)26-20)13-18(25)21(27)12-15-8-9-22(29-2)24(28)23(15)25/h4-9,18,21,26,28H,3,10-14H2,1-2H3/t18-,21+,25-/m0/s1.
What are the key properties of (1S,13R,14R)-24-ethyl-19-methoxy-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-20-ol?
(1S,13R,14R)-24-ethyl-19-methoxy-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-20-ol has a molecular weight of 388.51 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14R)-24-ethyl-19-methoxy-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-20-ol is sourced from PubChem (CID 10524344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).