(2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide

C36H38N8O5 — CID 42640803

IUPAC(2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide
SMILESCCOc1nc(N[C@@H](Cc2ccc3c(c2)COC(C)(C)O3)C(=O)NC)nc(-n2cnc3ccc(C(=O)N4CCCc5ccccc54)cc32)n1
InChIInChI=1S/C36H38N8O5/c1-5-47-35-41-33(39-27(31(45)37-4)18-22-12-15-30-25(17-22)20-48-36(2,3)49-30)40-34(42-35)44-21-38-26-14-13-24(19-29(26)44)32(46)43-16-8-10-23-9-6-7-11-28(23)43/h6-7,9,11-15,17,19,21,27H,5,8,10,16,18,20H2,1-4H3,(H,37,45)(H,39,40,41,42)/t27-/m0/s1
InChIKeyIIOQBYZRVQSNSJ-MHZLTWQESA-N
MW662.75 g/mol
LogP4.62
Rot. Bonds9

About (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide

(2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide (PubChem CID 42640803) has the molecular formula C36H38N8O5 and a molecular weight of 662.75 g/mol. Its IUPAC name is (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide
PubChem CID42640803
Molecular FormulaC36H38N8O5
Molecular Weight662.75 g/mol
Exact Mass662.30
IUPAC Name(2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide
SMILESCCOc1nc(N[C@@H](Cc2ccc3c(c2)COC(C)(C)O3)C(=O)NC)nc(-n2cnc3ccc(C(=O)N4CCCc5ccccc54)cc32)n1
InChIInChI=1S/C36H38N8O5/c1-5-47-35-41-33(39-27(31(45)37-4)18-22-12-15-30-25(17-22)20-48-36(2,3)49-30)40-34(42-35)44-21-38-26-14-13-24(19-29(26)44)32(46)43-16-8-10-23-9-6-7-11-28(23)43/h6-7,9,11-15,17,19,21,27H,5,8,10,16,18,20H2,1-4H3,(H,37,45)(H,39,40,41,42)/t27-/m0/s1
InChIKeyIIOQBYZRVQSNSJ-MHZLTWQESA-N
XLogP4.62
TPSA145.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.75
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide?
The IUPAC name of (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide (CID 42640803) is (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide is CCOc1nc(N[C@@H](Cc2ccc3c(c2)COC(C)(C)O3)C(=O)NC)nc(-n2cnc3ccc(C(=O)N4CCCc5ccccc54)cc32)n1.
What is the InChIKey of (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide?
The InChIKey is IIOQBYZRVQSNSJ-MHZLTWQESA-N. The full InChI is InChI=1S/C36H38N8O5/c1-5-47-35-41-33(39-27(31(45)37-4)18-22-12-15-30-25(17-22)20-48-36(2,3)49-30)40-34(42-35)44-21-38-26-14-13-24(19-29(26)44)32(46)43-16-8-10-23-9-6-7-11-28(23)43/h6-7,9,11-15,17,19,21,27H,5,8,10,16,18,20H2,1-4H3,(H,37,45)(H,39,40,41,42)/t27-/m0/s1.
What are the key properties of (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide?
(2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide has a molecular weight of 662.75 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide is sourced from PubChem (CID 42640803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).