(3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

C38H34N6O5 — CID 166344568

IUPAC(3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
SMILESCOc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)Nc2ccc(OCc3cccc(-c4nn[nH]n4)c3)cc2C)cc(OC)c1OC
InChIInChI=1S/C38H34N6O5/c1-22-16-27(49-21-23-8-7-9-26(17-23)37-41-43-44-42-37)13-15-30(22)40-38(45)34-28-10-5-6-11-31(28)39-35-25(12-14-29(34)35)18-24-19-32(46-2)36(48-4)33(20-24)47-3/h5-11,13,15-20H,12,14,21H2,1-4H3,(H,40,45)(H,41,42,43,44)/b25-18+
InChIKeyFABZQKKKCLPVQZ-XIEYBQDHSA-N
MW654.73 g/mol
LogP7.07
Rot. Bonds10

About (3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

(3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (PubChem CID 166344568) has the molecular formula C38H34N6O5 and a molecular weight of 654.73 g/mol. Its IUPAC name is (3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.

Molecular Properties

Compound Name(3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
PubChem CID166344568
Molecular FormulaC38H34N6O5
Molecular Weight654.73 g/mol
Exact Mass654.26
IUPAC Name(3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
SMILESCOc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)Nc2ccc(OCc3cccc(-c4nn[nH]n4)c3)cc2C)cc(OC)c1OC
InChIInChI=1S/C38H34N6O5/c1-22-16-27(49-21-23-8-7-9-26(17-23)37-41-43-44-42-37)13-15-30(22)40-38(45)34-28-10-5-6-11-31(28)39-35-25(12-14-29(34)35)18-24-19-32(46-2)36(48-4)33(20-24)47-3/h5-11,13,15-20H,12,14,21H2,1-4H3,(H,40,45)(H,41,42,43,44)/b25-18+
InChIKeyFABZQKKKCLPVQZ-XIEYBQDHSA-N
XLogP7.07
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.73
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The IUPAC name of (3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (CID 166344568) is (3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.
What is the SMILES notation for (3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The canonical SMILES for (3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)Nc2ccc(OCc3cccc(-c4nn[nH]n4)c3)cc2C)cc(OC)c1OC.
What is the InChIKey of (3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The InChIKey is FABZQKKKCLPVQZ-XIEYBQDHSA-N. The full InChI is InChI=1S/C38H34N6O5/c1-22-16-27(49-21-23-8-7-9-26(17-23)37-41-43-44-42-37)13-15-30(22)40-38(45)34-28-10-5-6-11-31(28)39-35-25(12-14-29(34)35)18-24-19-32(46-2)36(48-4)33(20-24)47-3/h5-11,13,15-20H,12,14,21H2,1-4H3,(H,40,45)(H,41,42,43,44)/b25-18+.
What are the key properties of (3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
(3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide has a molecular weight of 654.73 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[2-methyl-4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is sourced from PubChem (CID 166344568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).