N-cyclohexyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C28H30N2O3S — CID 17243279

IUPACN-cyclohexyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=S(=O)(NC1CCCCC1)c1ccc2c(c1)C1C=CCC1C(c1c(O)ccc3ccccc13)N2
InChIInChI=1S/C28H30N2O3S/c31-26-16-13-18-7-4-5-10-21(18)27(26)28-23-12-6-11-22(23)24-17-20(14-15-25(24)29-28)34(32,33)30-19-8-2-1-3-9-19/h4-7,10-11,13-17,19,22-23,28-31H,1-3,8-9,12H2
InChIKeyQSZSLMPTEYMJCB-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.98
Rot. Bonds4

About N-cyclohexyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

N-cyclohexyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17243279) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-cyclohexyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17243279
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC NameN-cyclohexyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=S(=O)(NC1CCCCC1)c1ccc2c(c1)C1C=CCC1C(c1c(O)ccc3ccccc13)N2
InChIInChI=1S/C28H30N2O3S/c31-26-16-13-18-7-4-5-10-21(18)27(26)28-23-12-6-11-22(23)24-17-20(14-15-25(24)29-28)34(32,33)30-19-8-2-1-3-9-19/h4-7,10-11,13-17,19,22-23,28-31H,1-3,8-9,12H2
InChIKeyQSZSLMPTEYMJCB-UHFFFAOYSA-N
XLogP5.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of N-cyclohexyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17243279) is N-cyclohexyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for N-cyclohexyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for N-cyclohexyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is O=S(=O)(NC1CCCCC1)c1ccc2c(c1)C1C=CCC1C(c1c(O)ccc3ccccc13)N2.
What is the InChIKey of N-cyclohexyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is QSZSLMPTEYMJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c31-26-16-13-18-7-4-5-10-21(18)27(26)28-23-12-6-11-22(23)24-17-20(14-15-25(24)29-28)34(32,33)30-19-8-2-1-3-9-19/h4-7,10-11,13-17,19,22-23,28-31H,1-3,8-9,12H2.
What are the key properties of N-cyclohexyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
N-cyclohexyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 474.63 g/mol, XLogP of 5.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17243279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).