(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

C32H29F3N4O4 — CID 155822784

IUPAC(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
SMILESCOc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)NCCNC(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C32H29F3N4O4/c1-42-26-14-7-19(18-27(26)43-2)17-20-8-13-24-28(23-5-3-4-6-25(23)39-29(20)24)30(40)36-15-16-37-31(41)38-22-11-9-21(10-12-22)32(33,34)35/h3-7,9-12,14,17-18H,8,13,15-16H2,1-2H3,(H,36,40)(H2,37,38,41)/b20-17+
InChIKeyWNFBATBMDPEPFL-LVZFUZTISA-N
MW590.60 g/mol
LogP6.31
Rot. Bonds8

About (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (PubChem CID 155822784) has the molecular formula C32H29F3N4O4 and a molecular weight of 590.60 g/mol. Its IUPAC name is (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.

Molecular Properties

Compound Name(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
PubChem CID155822784
Molecular FormulaC32H29F3N4O4
Molecular Weight590.60 g/mol
Exact Mass590.21
IUPAC Name(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
SMILESCOc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)NCCNC(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C32H29F3N4O4/c1-42-26-14-7-19(18-27(26)43-2)17-20-8-13-24-28(23-5-3-4-6-25(23)39-29(20)24)30(40)36-15-16-37-31(41)38-22-11-9-21(10-12-22)32(33,34)35/h3-7,9-12,14,17-18H,8,13,15-16H2,1-2H3,(H,36,40)(H2,37,38,41)/b20-17+
InChIKeyWNFBATBMDPEPFL-LVZFUZTISA-N
XLogP6.31
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.60
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The IUPAC name of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (CID 155822784) is (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.
What is the SMILES notation for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The canonical SMILES for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)NCCNC(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC.
What is the InChIKey of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The InChIKey is WNFBATBMDPEPFL-LVZFUZTISA-N. The full InChI is InChI=1S/C32H29F3N4O4/c1-42-26-14-7-19(18-27(26)43-2)17-20-8-13-24-28(23-5-3-4-6-25(23)39-29(20)24)30(40)36-15-16-37-31(41)38-22-11-9-21(10-12-22)32(33,34)35/h3-7,9-12,14,17-18H,8,13,15-16H2,1-2H3,(H,36,40)(H2,37,38,41)/b20-17+.
What are the key properties of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide has a molecular weight of 590.60 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is sourced from PubChem (CID 155822784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).