N,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C27H32N2O2S — CID 17237934

IUPACN,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1c(C)cc(C)cc1C)N2
InChIInChI=1S/C27H32N2O2S/c1-6-13-29(14-7-2)32(30,31)21-11-12-25-24(17-21)22-9-8-10-23(22)27(28-25)26-19(4)15-18(3)16-20(26)5/h6-9,11-12,15-17,22-23,27-28H,1-2,10,13-14H2,3-5H3
InChIKeyOQSPCMZGJHCODQ-UHFFFAOYSA-N
MW448.63 g/mol
LogP5.80
Rot. Bonds7

About N,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

N,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17237934) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol. Its IUPAC name is N,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17237934
Molecular FormulaC27H32N2O2S
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC NameN,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1c(C)cc(C)cc1C)N2
InChIInChI=1S/C27H32N2O2S/c1-6-13-29(14-7-2)32(30,31)21-11-12-25-24(17-21)22-9-8-10-23(22)27(28-25)26-19(4)15-18(3)16-20(26)5/h6-9,11-12,15-17,22-23,27-28H,1-2,10,13-14H2,3-5H3
InChIKeyOQSPCMZGJHCODQ-UHFFFAOYSA-N
XLogP5.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237258
4-(4-chlorophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239380
4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240184
8-(4-methylpiperazin-1-yl)sulfonyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237928
N,N-diethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237411
4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile
CID 17237885
1-[4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 17237878
8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237911
N,N-diethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17244378
pyrrolidin-1-yl-[4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone
CID 17238011
(4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 21215710
(3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 29114106

Frequently Asked Questions

What is the IUPAC name of N,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of N,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17237934) is N,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for N,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for N,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1c(C)cc(C)cc1C)N2.
What is the InChIKey of N,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is OQSPCMZGJHCODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-6-13-29(14-7-2)32(30,31)21-11-12-25-24(17-21)22-9-8-10-23(22)27(28-25)26-19(4)15-18(3)16-20(26)5/h6-9,11-12,15-17,22-23,27-28H,1-2,10,13-14H2,3-5H3.
What are the key properties of N,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
N,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 448.63 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17237934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).