2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

C32H41N7O8 — CID 70036737

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)NCC3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.NC(CO)(CO)CO
InChIInChI=1S/C28H30N6O5.C4H11NO3/c1-18-15-20(22-5-3-4-6-23(22)30-18)16-39-21-9-7-19(8-10-21)24(35)29-17-28(34-13-11-33(2)12-14-34)25(36)31-27(38)32-26(28)37;5-4(1-6,2-7)3-8/h3-10,15H,11-14,16-17H2,1-2H3,(H,29,35)(H2,31,32,36,37,38);6-8H,1-3,5H2
InChIKeyYAYAIYHOZZOFJR-UHFFFAOYSA-N
MW651.72 g/mol
LogP-1.13
Rot. Bonds10

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 70036737) has the molecular formula C32H41N7O8 and a molecular weight of 651.72 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
PubChem CID70036737
Molecular FormulaC32H41N7O8
Molecular Weight651.72 g/mol
Exact Mass651.30
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)NCC3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.NC(CO)(CO)CO
InChIInChI=1S/C28H30N6O5.C4H11NO3/c1-18-15-20(22-5-3-4-6-23(22)30-18)16-39-21-9-7-19(8-10-21)24(35)29-17-28(34-13-11-33(2)12-14-34)25(36)31-27(38)32-26(28)37;5-4(1-6,2-7)3-8/h3-10,15H,11-14,16-17H2,1-2H3,(H,29,35)(H2,31,32,36,37,38);6-8H,1-3,5H2
InChIKeyYAYAIYHOZZOFJR-UHFFFAOYSA-N
XLogP-1.13
TPSA219.68 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.72
LogP ≤ 5-1.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide with MolForge

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Related Compounds

N-[[5-(1-methylpiperidin-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10218128
2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid
CID 70039511
N-[[1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 143650486
N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10311947
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid)
CID 131725112
tert-butyl 3-(hydroxycarbamoyl)-3-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 10119986
2-[4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]oxan-4-yl]acetic acid
CID 22032786
tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate
CID 10119864
(2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid
CID 67056976
4-[2-(2-methylquinolin-4-yl)ethoxy]-N-[[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)-4-pyridinyl]methyl]benzamide
CID 70036801
4-[(2-methylquinolin-4-yl)methoxy]-N-[2-(2-oxo-3H-1,3,4-thiadiazol-5-yl)-2-phenylethyl]benzamide
CID 143650504

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 70036737) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The InChIKey is YAYAIYHOZZOFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5.C4H11NO3/c1-18-15-20(22-5-3-4-6-23(22)30-18)16-39-21-9-7-19(8-10-21)24(35)29-17-28(34-13-11-33(2)12-14-34)25(36)31-27(38)32-26(28)37;5-4(1-6,2-7)3-8/h3-10,15H,11-14,16-17H2,1-2H3,(H,29,35)(H2,31,32,36,37,38);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 651.72 g/mol, XLogP of -1.13, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 70036737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).