3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide

C28H38N4O4S — CID 71249090

IUPAC3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide
SMILESCCC1CC2CC(C(N)=O)(CCC2NC(=O)C2(NS(=O)(=O)c3cccc4cccnc34)CCCCC2)C1
InChIInChI=1S/C28H38N4O4S/c1-2-19-16-21-18-27(17-19,25(29)33)14-11-22(21)31-26(34)28(12-4-3-5-13-28)32-37(35,36)23-10-6-8-20-9-7-15-30-24(20)23/h6-10,15,19,21-22,32H,2-5,11-14,16-18H2,1H3,(H2,29,33)(H,31,34)
InChIKeyLWWIVHPOJQDTLK-UHFFFAOYSA-N
MW526.70 g/mol
LogP3.79
Rot. Bonds7

About 3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide

3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide (PubChem CID 71249090) has the molecular formula C28H38N4O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is 3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide
PubChem CID71249090
Molecular FormulaC28H38N4O4S
Molecular Weight526.70 g/mol
Exact Mass526.26
IUPAC Name3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide
SMILESCCC1CC2CC(C(N)=O)(CCC2NC(=O)C2(NS(=O)(=O)c3cccc4cccnc34)CCCCC2)C1
InChIInChI=1S/C28H38N4O4S/c1-2-19-16-21-18-27(17-19,25(29)33)14-11-22(21)31-26(34)28(12-4-3-5-13-28)32-37(35,36)23-10-6-8-20-9-7-15-30-24(20)23/h6-10,15,19,21-22,32H,2-5,11-14,16-18H2,1H3,(H2,29,33)(H,31,34)
InChIKeyLWWIVHPOJQDTLK-UHFFFAOYSA-N
XLogP3.79
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide?
The IUPAC name of 3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide (CID 71249090) is 3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide.
What is the SMILES notation for 3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide?
The canonical SMILES for 3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide is CCC1CC2CC(C(N)=O)(CCC2NC(=O)C2(NS(=O)(=O)c3cccc4cccnc34)CCCCC2)C1.
What is the InChIKey of 3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide?
The InChIKey is LWWIVHPOJQDTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4S/c1-2-19-16-21-18-27(17-19,25(29)33)14-11-22(21)31-26(34)28(12-4-3-5-13-28)32-37(35,36)23-10-6-8-20-9-7-15-30-24(20)23/h6-10,15,19,21-22,32H,2-5,11-14,16-18H2,1H3,(H2,29,33)(H,31,34).
What are the key properties of 3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide?
3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide has a molecular weight of 526.70 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[[1-(quinolin-8-ylsulfonylamino)cyclohexanecarbonyl]amino]bicyclo[3.3.1]nonane-1-carboxamide is sourced from PubChem (CID 71249090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).