(1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride

C26H30ClN3O2 — CID 71456470

IUPAC(1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride
SMILESCN(C)c1cccc2cc3c(nc12)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3.Cl
InChIInChI=1S/C26H29N3O2.ClH/c1-28(2)22-6-4-5-17-11-18-14-26(31)23-12-16-7-8-19(30)13-20(16)25(26,9-10-29(23)3)15-21(18)27-24(17)22;/h4-8,11,13,23,30-31H,9-10,12,14-15H2,1-3H3;1H/t23-,25-,26-;/m1./s1
InChIKeyINKYWYABALBSLD-HPMHZXFDSA-N
MW452.00 g/mol
LogP3.46
Rot. Bonds1

About (1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride

(1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride (PubChem CID 71456470) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is (1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride.

Molecular Properties

Compound Name(1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride
PubChem CID71456470
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC Name(1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride
SMILESCN(C)c1cccc2cc3c(nc12)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3.Cl
InChIInChI=1S/C26H29N3O2.ClH/c1-28(2)22-6-4-5-17-11-18-14-26(31)23-12-16-7-8-19(30)13-20(16)25(26,9-10-29(23)3)15-21(18)27-24(17)22;/h4-8,11,13,23,30-31H,9-10,12,14-15H2,1-3H3;1H/t23-,25-,26-;/m1./s1
InChIKeyINKYWYABALBSLD-HPMHZXFDSA-N
XLogP3.46
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride 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 (1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride?
The IUPAC name of (1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride (CID 71456470) is (1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride.
What is the SMILES notation for (1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride?
The canonical SMILES for (1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride is CN(C)c1cccc2cc3c(nc12)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3.Cl.
What is the InChIKey of (1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride?
The InChIKey is INKYWYABALBSLD-HPMHZXFDSA-N. The full InChI is InChI=1S/C26H29N3O2.ClH/c1-28(2)22-6-4-5-17-11-18-14-26(31)23-12-16-7-8-19(30)13-20(16)25(26,9-10-29(23)3)15-21(18)27-24(17)22;/h4-8,11,13,23,30-31H,9-10,12,14-15H2,1-3H3;1H/t23-,25-,26-;/m1./s1.
What are the key properties of (1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride?
(1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride has a molecular weight of 452.00 g/mol, XLogP of 3.46, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S,15R)-6-(dimethylamino)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-14,20-diol;hydrochloride is sourced from PubChem (CID 71456470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).