[2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate

C38H37N5O5 — CID 167765425

IUPAC[2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCc1nc(-c2ccc(C)c(NC(=O)COC(=O)c3c4c(nc5ccccc35)/C(=C\c3ccc5c(c3)OCO5)CC(C(C)(C)C)C4)c2)n[nH]1
InChIInChI=1S/C38H37N5O5/c1-21-10-12-24(36-39-22(2)42-43-36)17-30(21)40-33(44)19-46-37(45)34-27-8-6-7-9-29(27)41-35-25(16-26(18-28(34)35)38(3,4)5)14-23-11-13-31-32(15-23)48-20-47-31/h6-15,17,26H,16,18-20H2,1-5H3,(H,40,44)(H,39,42,43)/b25-14-
InChIKeyIVSFAOUYYBNWOU-QFEZKATASA-N
MW643.74 g/mol
LogP7.31
Rot. Bonds6

About [2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate

[2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 167765425) has the molecular formula C38H37N5O5 and a molecular weight of 643.74 g/mol. Its IUPAC name is [2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID167765425
Molecular FormulaC38H37N5O5
Molecular Weight643.74 g/mol
Exact Mass643.28
IUPAC Name[2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCc1nc(-c2ccc(C)c(NC(=O)COC(=O)c3c4c(nc5ccccc35)/C(=C\c3ccc5c(c3)OCO5)CC(C(C)(C)C)C4)c2)n[nH]1
InChIInChI=1S/C38H37N5O5/c1-21-10-12-24(36-39-22(2)42-43-36)17-30(21)40-33(44)19-46-37(45)34-27-8-6-7-9-29(27)41-35-25(16-26(18-28(34)35)38(3,4)5)14-23-11-13-31-32(15-23)48-20-47-31/h6-15,17,26H,16,18-20H2,1-5H3,(H,40,44)(H,39,42,43)/b25-14-
InChIKeyIVSFAOUYYBNWOU-QFEZKATASA-N
XLogP7.31
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate with MolForge

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Related Compounds

(2S,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7435481
(2S,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062596
(6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 71953583
[2-(2,6-dimethylanilino)-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15945273
(2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98408550
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 98397487
[2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98408584
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5027139
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 41287529
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4536755
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5133073
[2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3972575

Frequently Asked Questions

What is the IUPAC name of [2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 167765425) is [2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate is Cc1nc(-c2ccc(C)c(NC(=O)COC(=O)c3c4c(nc5ccccc35)/C(=C\c3ccc5c(c3)OCO5)CC(C(C)(C)C)C4)c2)n[nH]1.
What is the InChIKey of [2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is IVSFAOUYYBNWOU-QFEZKATASA-N. The full InChI is InChI=1S/C38H37N5O5/c1-21-10-12-24(36-39-22(2)42-43-36)17-30(21)40-33(44)19-46-37(45)34-27-8-6-7-9-29(27)41-35-25(16-26(18-28(34)35)38(3,4)5)14-23-11-13-31-32(15-23)48-20-47-31/h6-15,17,26H,16,18-20H2,1-5H3,(H,40,44)(H,39,42,43)/b25-14-.
What are the key properties of [2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate?
[2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 643.74 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 167765425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).