(16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one

C25H27N5O2S — CID 167013737

IUPAC(16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(=O)N1CCN(C)C[C@H](C1)O2
InChIInChI=1S/C25H27N5O2S/c1-16-6-4-7-17(2)23(16)21-13-22-27-25(26-21)28-33-20-9-5-8-18(12-20)24(31)30-11-10-29(3)14-19(15-30)32-22/h4-9,12-13,19H,10-11,14-15H2,1-3H3,(H,26,27,28)/t19-/m1/s1
InChIKeyBSUZFKBJWVKHKP-LJQANCHMSA-N
MW461.59 g/mol
LogP4.03
Rot. Bonds1

About (16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one

(16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one (PubChem CID 167013737) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is (16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one.

Molecular Properties

Compound Name(16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
PubChem CID167013737
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name(16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(=O)N1CCN(C)C[C@H](C1)O2
InChIInChI=1S/C25H27N5O2S/c1-16-6-4-7-17(2)23(16)21-13-22-27-25(26-21)28-33-20-9-5-8-18(12-20)24(31)30-11-10-29(3)14-19(15-30)32-22/h4-9,12-13,19H,10-11,14-15H2,1-3H3,(H,26,27,28)/t19-/m1/s1
InChIKeyBSUZFKBJWVKHKP-LJQANCHMSA-N
XLogP4.03
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one 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 (16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one?
The IUPAC name of (16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one (CID 167013737) is (16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one.
What is the SMILES notation for (16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one?
The canonical SMILES for (16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one is Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(=O)N1CCN(C)C[C@H](C1)O2.
What is the InChIKey of (16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one?
The InChIKey is BSUZFKBJWVKHKP-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-16-6-4-7-17(2)23(16)21-13-22-27-25(26-21)28-33-20-9-5-8-18(12-20)24(31)30-11-10-29(3)14-19(15-30)32-22/h4-9,12-13,19H,10-11,14-15H2,1-3H3,(H,26,27,28)/t19-/m1/s1.
What are the key properties of (16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one?
(16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one has a molecular weight of 461.59 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one is sourced from PubChem (CID 167013737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).