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

C34H34N8O5 — CID 135930669

IUPAC(2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide
SMILESCNC(=O)[C@H](Cc1ccc2c(c1)COC(C)(C)O2)Nc1nc(-n2cnc3ccc(C(=O)N4CCCc5ccccc54)cc32)nc(=O)[nH]1
InChIInChI=1S/C34H34N8O5/c1-34(2)46-18-23-15-20(10-13-28(23)47-34)16-25(29(43)35-3)37-31-38-32(40-33(45)39-31)42-19-36-24-12-11-22(17-27(24)42)30(44)41-14-6-8-21-7-4-5-9-26(21)41/h4-5,7,9-13,15,17,19,25H,6,8,14,16,18H2,1-3H3,(H,35,43)(H2,37,38,39,40,45)/t25-/m0/s1
InChIKeyAZZLOPIKVRREFQ-VWLOTQADSA-N
MW634.70 g/mol
LogP3.51
Rot. Bonds7

About (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-oxo-1H-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-oxo-1H-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide (PubChem CID 135930669) has the molecular formula C34H34N8O5 and a molecular weight of 634.70 g/mol. Its IUPAC name is (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-oxo-1H-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-oxo-1H-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide
PubChem CID135930669
Molecular FormulaC34H34N8O5
Molecular Weight634.70 g/mol
Exact Mass634.27
IUPAC Name(2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide
SMILESCNC(=O)[C@H](Cc1ccc2c(c1)COC(C)(C)O2)Nc1nc(-n2cnc3ccc(C(=O)N4CCCc5ccccc54)cc32)nc(=O)[nH]1
InChIInChI=1S/C34H34N8O5/c1-34(2)46-18-23-15-20(10-13-28(23)47-34)16-25(29(43)35-3)37-31-38-32(40-33(45)39-31)42-19-36-24-12-11-22(17-27(24)42)30(44)41-14-6-8-21-7-4-5-9-26(21)41/h4-5,7,9-13,15,17,19,25H,6,8,14,16,18H2,1-3H3,(H,35,43)(H2,37,38,39,40,45)/t25-/m0/s1
InChIKeyAZZLOPIKVRREFQ-VWLOTQADSA-N
XLogP3.51
TPSA156.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.70
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-oxo-1H-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-oxo-1H-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-oxo-1H-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide (CID 135930669) is (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-oxo-1H-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-oxo-1H-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-oxo-1H-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide is CNC(=O)[C@H](Cc1ccc2c(c1)COC(C)(C)O2)Nc1nc(-n2cnc3ccc(C(=O)N4CCCc5ccccc54)cc32)nc(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide?
The InChIKey is AZZLOPIKVRREFQ-VWLOTQADSA-N. The full InChI is InChI=1S/C34H34N8O5/c1-34(2)46-18-23-15-20(10-13-28(23)47-34)16-25(29(43)35-3)37-31-38-32(40-33(45)39-31)42-19-36-24-12-11-22(17-27(24)42)30(44)41-14-6-8-21-7-4-5-9-26(21)41/h4-5,7,9-13,15,17,19,25H,6,8,14,16,18H2,1-3H3,(H,35,43)(H2,37,38,39,40,45)/t25-/m0/s1.
What are the key properties of (2S)-2-[[4-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)benzimidazol-1-yl]-6-oxo-1H-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-oxo-1H-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide has a molecular weight of 634.70 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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-oxo-1H-1,3,5-triazin-2-yl]amino]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methylpropanamide is sourced from PubChem (CID 135930669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).