(1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol

C30H28N2O — CID 90644258

IUPAC(1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol
SMILESOc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3
InChIInChI=1S/C30H28N2O/c33-25-11-10-23-16-29-17-24-14-22-8-4-5-9-27(22)31-28(24)18-30(29,26(23)15-25)12-13-32(20-29)19-21-6-2-1-3-7-21/h1-11,14-15,33H,12-13,16-20H2/t29-,30-/m1/s1
InChIKeyNKULORCVXYNKSU-LOYHVIPDSA-N
MW432.57 g/mol
LogP5.43
Rot. Bonds2

About (1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol

(1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol (PubChem CID 90644258) has the molecular formula C30H28N2O and a molecular weight of 432.57 g/mol. Its IUPAC name is (1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol.

Molecular Properties

Compound Name(1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol
PubChem CID90644258
Molecular FormulaC30H28N2O
Molecular Weight432.57 g/mol
Exact Mass432.22
IUPAC Name(1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol
SMILESOc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3
InChIInChI=1S/C30H28N2O/c33-25-11-10-23-16-29-17-24-14-22-8-4-5-9-27(22)31-28(24)18-30(29,26(23)15-25)12-13-32(20-29)19-21-6-2-1-3-7-21/h1-11,14-15,33H,12-13,16-20H2/t29-,30-/m1/s1
InChIKeyNKULORCVXYNKSU-LOYHVIPDSA-N
XLogP5.43
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol?
The IUPAC name of (1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol (CID 90644258) is (1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol.
What is the SMILES notation for (1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol?
The canonical SMILES for (1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol is Oc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3.
What is the InChIKey of (1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol?
The InChIKey is NKULORCVXYNKSU-LOYHVIPDSA-N. The full InChI is InChI=1S/C30H28N2O/c33-25-11-10-23-16-29-17-24-14-22-8-4-5-9-27(22)31-28(24)18-30(29,26(23)15-25)12-13-32(20-29)19-21-6-2-1-3-7-21/h1-11,14-15,33H,12-13,16-20H2/t29-,30-/m1/s1.
What are the key properties of (1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol?
(1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol has a molecular weight of 432.57 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R)-23-benzyl-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol is sourced from PubChem (CID 90644258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).