N-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide

C31H29N3O2S — CID 53242679

IUPACN-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide
SMILESCOc1cccc2c1C1(C(=S)NCc3ccccc3)c3c(OC)cccc3N(C)c3cccc(c31)N2C
InChIInChI=1S/C31H29N3O2S/c1-33-21-13-8-14-22-27(21)31(28-23(33)15-9-17-25(28)35-3,30(37)32-19-20-11-6-5-7-12-20)29-24(34(22)2)16-10-18-26(29)36-4/h5-18H,19H2,1-4H3,(H,32,37)
InChIKeyKKVHUGPRMZNMDZ-UHFFFAOYSA-N
MW507.66 g/mol
LogP6.32
Rot. Bonds5

About N-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide

N-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide (PubChem CID 53242679) has the molecular formula C31H29N3O2S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide
PubChem CID53242679
Molecular FormulaC31H29N3O2S
Molecular Weight507.66 g/mol
Exact Mass507.20
IUPAC NameN-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide
SMILESCOc1cccc2c1C1(C(=S)NCc3ccccc3)c3c(OC)cccc3N(C)c3cccc(c31)N2C
InChIInChI=1S/C31H29N3O2S/c1-33-21-13-8-14-22-27(21)31(28-23(33)15-9-17-25(28)35-3,30(37)32-19-20-11-6-5-7-12-20)29-24(34(22)2)16-10-18-26(29)36-4/h5-18H,19H2,1-4H3,(H,32,37)
InChIKeyKKVHUGPRMZNMDZ-UHFFFAOYSA-N
XLogP6.32
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide?
The IUPAC name of N-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide (CID 53242679) is N-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide.
What is the SMILES notation for N-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide?
The canonical SMILES for N-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide is COc1cccc2c1C1(C(=S)NCc3ccccc3)c3c(OC)cccc3N(C)c3cccc(c31)N2C.
What is the InChIKey of N-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide?
The InChIKey is KKVHUGPRMZNMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O2S/c1-33-21-13-8-14-22-27(21)31(28-23(33)15-9-17-25(28)35-3,30(37)32-19-20-11-6-5-7-12-20)29-24(34(22)2)16-10-18-26(29)36-4/h5-18H,19H2,1-4H3,(H,32,37).
What are the key properties of N-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide?
N-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide has a molecular weight of 507.66 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,19-dimethoxy-8,14-dimethyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-1-carbothioamide is sourced from PubChem (CID 53242679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).