9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one

C34H37N5O4S — CID 163246632

IUPAC9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCN(C(C)C)CC1C(Cc1ccccc1)O2
InChIInChI=1S/C34H37N5O4S/c1-22(2)38-16-17-39-29(21-38)30(18-25-12-6-5-7-13-25)43-31-20-28(32-23(3)10-8-11-24(32)4)35-34(36-31)37-44(41,42)27-15-9-14-26(19-27)33(39)40/h5-15,19-20,22,29-30H,16-18,21H2,1-4H3,(H,35,36,37)
InChIKeyBHBGEYHUXUFNRT-UHFFFAOYSA-N
MW611.77 g/mol
LogP5.10
Rot. Bonds4

About 9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one

9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one (PubChem CID 163246632) has the molecular formula C34H37N5O4S and a molecular weight of 611.77 g/mol. Its IUPAC name is 9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one.

Molecular Properties

Compound Name9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
PubChem CID163246632
Molecular FormulaC34H37N5O4S
Molecular Weight611.77 g/mol
Exact Mass611.26
IUPAC Name9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCN(C(C)C)CC1C(Cc1ccccc1)O2
InChIInChI=1S/C34H37N5O4S/c1-22(2)38-16-17-39-29(21-38)30(18-25-12-6-5-7-13-25)43-31-20-28(32-23(3)10-8-11-24(32)4)35-34(36-31)37-44(41,42)27-15-9-14-26(19-27)33(39)40/h5-15,19-20,22,29-30H,16-18,21H2,1-4H3,(H,35,36,37)
InChIKeyBHBGEYHUXUFNRT-UHFFFAOYSA-N
XLogP5.10
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-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 9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one?
The IUPAC name of 9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one (CID 163246632) is 9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one.
What is the SMILES notation for 9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one?
The canonical SMILES for 9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCN(C(C)C)CC1C(Cc1ccccc1)O2.
What is the InChIKey of 9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one?
The InChIKey is BHBGEYHUXUFNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4S/c1-22(2)38-16-17-39-29(21-38)30(18-25-12-6-5-7-13-25)43-31-20-28(32-23(3)10-8-11-24(32)4)35-34(36-31)37-44(41,42)27-15-9-14-26(19-27)33(39)40/h5-15,19-20,22,29-30H,16-18,21H2,1-4H3,(H,35,36,37).
What are the key properties of 9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one?
9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one has a molecular weight of 611.77 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one is sourced from PubChem (CID 163246632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).