(4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide

C42H42N6O4 — CID 167858242

IUPAC(4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide
SMILESCOc1cc(/C=C2/CC(C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)Nc2ccc(C(c3ccccc3)c3nn[nH]n3)cc2)cc(OC)c1OC
InChIInChI=1S/C42H42N6O4/c1-42(2,3)29-23-28(20-25-21-34(50-4)39(52-6)35(22-25)51-5)38-32(24-29)37(31-14-10-11-15-33(31)44-38)41(49)43-30-18-16-27(17-19-30)36(40-45-47-48-46-40)26-12-8-7-9-13-26/h7-22,29,36H,23-24H2,1-6H3,(H,43,49)(H,45,46,47,48)/b28-20-
InChIKeyHXNUEPMLKGCGCI-RRAHZORUSA-N
MW694.84 g/mol
LogP8.36
Rot. Bonds9

About (4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide

(4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide (PubChem CID 167858242) has the molecular formula C42H42N6O4 and a molecular weight of 694.84 g/mol. Its IUPAC name is (4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide.

Molecular Properties

Compound Name(4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide
PubChem CID167858242
Molecular FormulaC42H42N6O4
Molecular Weight694.84 g/mol
Exact Mass694.33
IUPAC Name(4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide
SMILESCOc1cc(/C=C2/CC(C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)Nc2ccc(C(c3ccccc3)c3nn[nH]n3)cc2)cc(OC)c1OC
InChIInChI=1S/C42H42N6O4/c1-42(2,3)29-23-28(20-25-21-34(50-4)39(52-6)35(22-25)51-5)38-32(24-29)37(31-14-10-11-15-33(31)44-38)41(49)43-30-18-16-27(17-19-30)36(40-45-47-48-46-40)26-12-8-7-9-13-26/h7-22,29,36H,23-24H2,1-6H3,(H,43,49)(H,45,46,47,48)/b28-20-
InChIKeyHXNUEPMLKGCGCI-RRAHZORUSA-N
XLogP8.36
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide with MolForge

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Related Compounds

(4Z)-2-tert-butyl-N-[6-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide
CID 167940756
(2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98408550
[2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98408584
cyanomethyl 2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5040439
[(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]methanone
CID 166345356
[(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 166345957
(2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 92968853
(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
2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 5219614
2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3434221
(2-amino-2-oxoethyl) 4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5157938
[2-(methylamino)-2-oxoethyl] 3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5162877

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide?
The IUPAC name of (4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide (CID 167858242) is (4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide.
What is the SMILES notation for (4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide?
The canonical SMILES for (4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide is COc1cc(/C=C2/CC(C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)Nc2ccc(C(c3ccccc3)c3nn[nH]n3)cc2)cc(OC)c1OC.
What is the InChIKey of (4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide?
The InChIKey is HXNUEPMLKGCGCI-RRAHZORUSA-N. The full InChI is InChI=1S/C42H42N6O4/c1-42(2,3)29-23-28(20-25-21-34(50-4)39(52-6)35(22-25)51-5)38-32(24-29)37(31-14-10-11-15-33(31)44-38)41(49)43-30-18-16-27(17-19-30)36(40-45-47-48-46-40)26-12-8-7-9-13-26/h7-22,29,36H,23-24H2,1-6H3,(H,43,49)(H,45,46,47,48)/b28-20-.
What are the key properties of (4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide?
(4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide has a molecular weight of 694.84 g/mol, XLogP of 8.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-tert-butyl-N-[4-[phenyl(2H-tetrazol-5-yl)methyl]phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxamide is sourced from PubChem (CID 167858242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).