(1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol

C30H28N2O — CID 57401207

IUPAC(1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol
SMILESOc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIInChI=1S/C30H28N2O/c33-24-11-10-21-16-29-26-15-23-14-22-8-4-5-9-27(22)31-28(23)18-30(26,25(21)17-24)12-13-32(29)19-20-6-2-1-3-7-20/h1-11,14,17,26,29,33H,12-13,15-16,18-19H2/t26-,29+,30+/m0/s1
InChIKeyRRSGRTDKSYKZRP-NPBSGPTKSA-N
MW432.57 g/mol
LogP5.42
Rot. Bonds2

About (1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol

(1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol (PubChem CID 57401207) has the molecular formula C30H28N2O and a molecular weight of 432.57 g/mol. Its IUPAC name is (1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol.

Molecular Properties

Compound Name(1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol
PubChem CID57401207
Molecular FormulaC30H28N2O
Molecular Weight432.57 g/mol
Exact Mass432.22
IUPAC Name(1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol
SMILESOc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIInChI=1S/C30H28N2O/c33-24-11-10-21-16-29-26-15-23-14-22-8-4-5-9-27(22)31-28(23)18-30(26,25(21)17-24)12-13-32(29)19-20-6-2-1-3-7-20/h1-11,14,17,26,29,33H,12-13,15-16,18-19H2/t26-,29+,30+/m0/s1
InChIKeyRRSGRTDKSYKZRP-NPBSGPTKSA-N
XLogP5.42
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 ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol?
The IUPAC name of (1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol (CID 57401207) is (1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol.
What is the SMILES notation for (1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol?
The canonical SMILES for (1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol is Oc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3.
What is the InChIKey of (1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol?
The InChIKey is RRSGRTDKSYKZRP-NPBSGPTKSA-N. The full InChI is InChI=1S/C30H28N2O/c33-24-11-10-21-16-29-26-15-23-14-22-8-4-5-9-27(22)31-28(23)18-30(26,25(21)17-24)12-13-32(29)19-20-6-2-1-3-7-20/h1-11,14,17,26,29,33H,12-13,15-16,18-19H2/t26-,29+,30+/m0/s1.
What are the key properties of (1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol?
(1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol has a molecular weight of 432.57 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol is sourced from PubChem (CID 57401207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).