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

C26H31N3O2S — CID 17237258

IUPAC4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(N(C)C)cc1)N2
InChIInChI=1S/C26H31N3O2S/c1-5-16-29(17-6-2)32(30,31)21-14-15-25-24(18-21)22-8-7-9-23(22)26(27-25)19-10-12-20(13-11-19)28(3)4/h5-8,10-15,18,22-23,26-27H,1-2,9,16-17H2,3-4H3
InChIKeyMTMNOVHODMEYGC-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.94
Rot. Bonds8

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

4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17237258) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17237258
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(N(C)C)cc1)N2
InChIInChI=1S/C26H31N3O2S/c1-5-16-29(17-6-2)32(30,31)21-14-15-25-24(18-21)22-8-7-9-23(22)26(27-25)19-10-12-20(13-11-19)28(3)4/h5-8,10-15,18,22-23,26-27H,1-2,9,16-17H2,3-4H3
InChIKeyMTMNOVHODMEYGC-UHFFFAOYSA-N
XLogP4.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239380
4-[4-(dimethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237211
N,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237934
4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240184
N,N-diethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17244378
(3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 29114106
4-(4-fluorophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17243828
N-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17244392
4-(4-chlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239335
4-[4-(dimethylamino)phenyl]-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17237334
4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238919
N,N-diethyl-4-(9-ethylcarbazol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237073

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17237258) is 4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(N(C)C)cc1)N2.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is MTMNOVHODMEYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-5-16-29(17-6-2)32(30,31)21-14-15-25-24(18-21)22-8-7-9-23(22)26(27-25)19-10-12-20(13-11-19)28(3)4/h5-8,10-15,18,22-23,26-27H,1-2,9,16-17H2,3-4H3.
What are the key properties of 4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 449.62 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17237258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).